N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane

C34H52FN5S — CID 143342259

IUPACN-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane
SMILESC#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1.C=C(C)C(C)C.CC.CC
InChIInChI=1S/C24H28FN5S.C6H12.2C2H6/c1-7-19-16(5)22(26)23(19)30-21-11-9-18(8-10-20(21)25)13-28-24(31)17(6)29-15(4)12-27-14(2)3;1-5(2)6(3)4;2*1-2/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31);6H,1H2,2-4H3;2*1-2H3/b15-12+,29-17+;;;
InChIKeyBEYPAUNKEWTEMG-BXIYILTASA-N
MW581.89 g/mol
LogP8.62
Rot. Bonds8

About N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane

N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane (PubChem CID 143342259) has the molecular formula C34H52FN5S and a molecular weight of 581.89 g/mol. Its IUPAC name is N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane.

Molecular Properties

Compound NameN-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane
PubChem CID143342259
Molecular FormulaC34H52FN5S
Molecular Weight581.89 g/mol
Exact Mass581.39
IUPAC NameN-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane
SMILESC#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1.C=C(C)C(C)C.CC.CC
InChIInChI=1S/C24H28FN5S.C6H12.2C2H6/c1-7-19-16(5)22(26)23(19)30-21-11-9-18(8-10-20(21)25)13-28-24(31)17(6)29-15(4)12-27-14(2)3;1-5(2)6(3)4;2*1-2/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31);6H,1H2,2-4H3;2*1-2H3/b15-12+,29-17+;;;
InChIKeyBEYPAUNKEWTEMG-BXIYILTASA-N
XLogP8.62
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane with MolForge

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Related Compounds

N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide
CID 143342260
acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
CID 143345225

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane?
The IUPAC name of N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane (CID 143342259) is N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane.
What is the SMILES notation for N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane?
The canonical SMILES for N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane is C#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1.C=C(C)C(C)C.CC.CC.
What is the InChIKey of N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane?
The InChIKey is BEYPAUNKEWTEMG-BXIYILTASA-N. The full InChI is InChI=1S/C24H28FN5S.C6H12.2C2H6/c1-7-19-16(5)22(26)23(19)30-21-11-9-18(8-10-20(21)25)13-28-24(31)17(6)29-15(4)12-27-14(2)3;1-5(2)6(3)4;2*1-2/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31);6H,1H2,2-4H3;2*1-2H3/b15-12+,29-17+;;;.
What are the key properties of N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane?
N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane has a molecular weight of 581.89 g/mol, XLogP of 8.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane is sourced from PubChem (CID 143342259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).