4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide

C16H20ClN3OS2 — CID 3459845

IUPAC4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
SMILESCC(C)(Cl)CCC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H20ClN3OS2/c1-16(2,17)8-7-13(21)19-15(22)20-14-11(9-18)10-5-3-4-6-12(10)23-14/h3-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyVNHFJNIBLRKHMW-UHFFFAOYSA-N
MW369.94 g/mol
LogP4.11
Rot. Bonds4

About 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide

4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide (PubChem CID 3459845) has the molecular formula C16H20ClN3OS2 and a molecular weight of 369.94 g/mol. Its IUPAC name is 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide.

Molecular Properties

Compound Name4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
PubChem CID3459845
Molecular FormulaC16H20ClN3OS2
Molecular Weight369.94 g/mol
Exact Mass369.07
IUPAC Name4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
SMILESCC(C)(Cl)CCC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H20ClN3OS2/c1-16(2,17)8-7-13(21)19-15(22)20-14-11(9-18)10-5-3-4-6-12(10)23-14/h3-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyVNHFJNIBLRKHMW-UHFFFAOYSA-N
XLogP4.11
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
CID 26723402
N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
(Z)-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 92903820
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide?
The IUPAC name of 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide (CID 3459845) is 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide.
What is the SMILES notation for 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide?
The canonical SMILES for 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide is CC(C)(Cl)CCC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide?
The InChIKey is VNHFJNIBLRKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS2/c1-16(2,17)8-7-13(21)19-15(22)20-14-11(9-18)10-5-3-4-6-12(10)23-14/h3-8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide?
4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide has a molecular weight of 369.94 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide is sourced from PubChem (CID 3459845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).