ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide

C42H62N6S — CID 143344767

IUPACethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide
SMILESC=C/C(=C/C)CC=CC(=C)[C@H](C)NC(=C)/C(C=C)=N/C1=NCC(=C)N1CC(=S)NC/C(C)=C/C(=C\C)CNC1=C(C)C(=C)C1=C.CC.CC
InChIInChI=1S/C38H50N6S.2C2H6/c1-13-33(14-2)19-17-18-26(6)31(11)42-32(12)35(16-4)43-38-41-22-27(7)44(38)24-36(45)39-21-25(5)20-34(15-3)23-40-37-29(9)28(8)30(37)10;2*1-2/h13-18,20,31,40,42H,1,4,6-9,12,19,21-24H2,2-3,5,10-11H3,(H,39,45);2*1-2H3/b18-17?,25-20+,33-14-,34-15+,43-35+;;/t31-;;/m0../s1
InChIKeyKKSABDWVGMALKK-GGMQRHLVSA-N
MW683.07 g/mol
LogP9.78
Rot. Bonds17

About ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide

ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide (PubChem CID 143344767) has the molecular formula C42H62N6S and a molecular weight of 683.07 g/mol. Its IUPAC name is ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide.

Molecular Properties

Compound Nameethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide
PubChem CID143344767
Molecular FormulaC42H62N6S
Molecular Weight683.07 g/mol
Exact Mass682.48
IUPAC Nameethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide
SMILESC=C/C(=C/C)CC=CC(=C)[C@H](C)NC(=C)/C(C=C)=N/C1=NCC(=C)N1CC(=S)NC/C(C)=C/C(=C\C)CNC1=C(C)C(=C)C1=C.CC.CC
InChIInChI=1S/C38H50N6S.2C2H6/c1-13-33(14-2)19-17-18-26(6)31(11)42-32(12)35(16-4)43-38-41-22-27(7)44(38)24-36(45)39-21-25(5)20-34(15-3)23-40-37-29(9)28(8)30(37)10;2*1-2/h13-18,20,31,40,42H,1,4,6-9,12,19,21-24H2,2-3,5,10-11H3,(H,39,45);2*1-2H3/b18-17?,25-20+,33-14-,34-15+,43-35+;;/t31-;;/m0../s1
InChIKeyKKSABDWVGMALKK-GGMQRHLVSA-N
XLogP9.78
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.07
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide with MolForge

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Related Compounds

(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide
CID 143344768
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide?
The IUPAC name of ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide (CID 143344767) is ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide.
What is the SMILES notation for ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide?
The canonical SMILES for ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide is C=C/C(=C/C)CC=CC(=C)[C@H](C)NC(=C)/C(C=C)=N/C1=NCC(=C)N1CC(=S)NC/C(C)=C/C(=C\C)CNC1=C(C)C(=C)C1=C.CC.CC.
What is the InChIKey of ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide?
The InChIKey is KKSABDWVGMALKK-GGMQRHLVSA-N. The full InChI is InChI=1S/C38H50N6S.2C2H6/c1-13-33(14-2)19-17-18-26(6)31(11)42-32(12)35(16-4)43-38-41-22-27(7)44(38)24-36(45)39-21-25(5)20-34(15-3)23-40-37-29(9)28(8)30(37)10;2*1-2/h13-18,20,31,40,42H,1,4,6-9,12,19,21-24H2,2-3,5,10-11H3,(H,39,45);2*1-2H3/b18-17?,25-20+,33-14-,34-15+,43-35+;;/t31-;;/m0../s1.
What are the key properties of ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide?
ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide has a molecular weight of 683.07 g/mol, XLogP of 9.78, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide is sourced from PubChem (CID 143344767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).