N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide

C24H39FN4S — CID 134187860

IUPACN-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide
SMILESC=C/C=C(\C)NC(=C)/C(=C\C(F)=C(/C)NC(CC)CNC(=S)CC(C)(C)C)C(=C)N
InChIInChI=1S/C24H39FN4S/c1-10-12-16(3)28-18(5)21(17(4)26)13-22(25)19(6)29-20(11-2)15-27-23(30)14-24(7,8)9/h10,12-13,20,28-29H,1,4-5,11,14-15,26H2,2-3,6-9H3,(H,27,30)/b16-12+,21-13-,22-19-
InChIKeyDLDQLHKHHWXDGH-XUMQZLFUSA-N
MW434.67 g/mol
LogP5.50
Rot. Bonds12

About N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide

N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide (PubChem CID 134187860) has the molecular formula C24H39FN4S and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide.

Molecular Properties

Compound NameN-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide
PubChem CID134187860
Molecular FormulaC24H39FN4S
Molecular Weight434.67 g/mol
Exact Mass434.29
IUPAC NameN-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide
SMILESC=C/C=C(\C)NC(=C)/C(=C\C(F)=C(/C)NC(CC)CNC(=S)CC(C)(C)C)C(=C)N
InChIInChI=1S/C24H39FN4S/c1-10-12-16(3)28-18(5)21(17(4)26)13-22(25)19(6)29-20(11-2)15-27-23(30)14-24(7,8)9/h10,12-13,20,28-29H,1,4-5,11,14-15,26H2,2-3,6-9H3,(H,27,30)/b16-12+,21-13-,22-19-
InChIKeyDLDQLHKHHWXDGH-XUMQZLFUSA-N
XLogP5.50
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide?
The IUPAC name of N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide (CID 134187860) is N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide.
What is the SMILES notation for N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide?
The canonical SMILES for N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide is C=C/C=C(\C)NC(=C)/C(=C\C(F)=C(/C)NC(CC)CNC(=S)CC(C)(C)C)C(=C)N.
What is the InChIKey of N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide?
The InChIKey is DLDQLHKHHWXDGH-XUMQZLFUSA-N. The full InChI is InChI=1S/C24H39FN4S/c1-10-12-16(3)28-18(5)21(17(4)26)13-22(25)19(6)29-20(11-2)15-27-23(30)14-24(7,8)9/h10,12-13,20,28-29H,1,4-5,11,14-15,26H2,2-3,6-9H3,(H,27,30)/b16-12+,21-13-,22-19-.
What are the key properties of N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide?
N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide has a molecular weight of 434.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2Z,4Z)-5-(1-aminoethenyl)-3-fluoro-6-[[(2E)-penta-2,4-dien-2-yl]amino]hepta-2,4,6-trien-2-yl]amino]butyl]-3,3-dimethylbutanethioamide is sourced from PubChem (CID 134187860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).