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

C24H28FN5S — CID 143342260

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
SMILESC#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1
InChIInChI=1S/C24H28FN5S/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/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31)/b15-12+,29-17+
InChIKeySTYVKBHNJRELJJ-UQANOILXSA-N
MW437.59 g/mol
LogP4.35
Rot. Bonds7

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

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 (PubChem CID 143342260) has the molecular formula C24H28FN5S and a molecular weight of 437.59 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.

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
PubChem CID143342260
Molecular FormulaC24H28FN5S
Molecular Weight437.59 g/mol
Exact Mass437.20
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
SMILESC#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1
InChIInChI=1S/C24H28FN5S/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/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31)/b15-12+,29-17+
InChIKeySTYVKBHNJRELJJ-UQANOILXSA-N
XLogP4.35
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;2,3-dimethylbut-1-ene;ethane
CID 143342259

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?
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 (CID 143342260) 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.
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?
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 is C#CC1C(=C)C(N)=C1NC1=C(F)C=CC(CNC(=S)/C(C)=N/C(C)=C/N=C(C)C)=CC1.
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?
The InChIKey is STYVKBHNJRELJJ-UQANOILXSA-N. The full InChI is InChI=1S/C24H28FN5S/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/h1,8-10,12,19,30H,5,11,13,26H2,2-4,6H3,(H,28,31)/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?
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 has a molecular weight of 437.59 g/mol, XLogP of 4.35, 7 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 is sourced from PubChem (CID 143342260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).