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

C16H19N3OS2 — CID 2222044

IUPACN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
SMILESN#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCC2
InChIInChI=1S/C16H19N3OS2/c17-9-12-11-7-3-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-1-2-6-10/h10H,1-8H2,(H2,18,19,20,21)
InChIKeyZVPFFPMOHWWRGJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.50
Rot. Bonds2

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

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 2222044) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
PubChem CID2222044
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
SMILESN#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCC2
InChIInChI=1S/C16H19N3OS2/c17-9-12-11-7-3-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-1-2-6-10/h10H,1-8H2,(H2,18,19,20,21)
InChIKeyZVPFFPMOHWWRGJ-UHFFFAOYSA-N
XLogP3.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide
CID 23882386
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
CID 3459845
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide (CID 2222044) is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide is N#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCC2.
What is the InChIKey of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is ZVPFFPMOHWWRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c17-9-12-11-7-3-4-8-13(11)22-15(12)19-16(21)18-14(20)10-5-1-2-6-10/h10H,1-8H2,(H2,18,19,20,21).
What are the key properties of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide?
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 333.48 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 2222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).