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

C18H17N3O2S2 — CID 4778900

IUPACN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C18H17N3O2S2/c1-23-14-8-4-2-7-12(14)16(22)20-18(24)21-17-13(10-19)11-6-3-5-9-15(11)25-17/h2,4,7-8H,3,5-6,9H2,1H3,(H2,20,21,22,24)
InChIKeyIXIYHKDVLQAHIL-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.63
Rot. Bonds3

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

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 4778900) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID4778900
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C18H17N3O2S2/c1-23-14-8-4-2-7-12(14)16(22)20-18(24)21-17-13(10-19)11-6-3-5-9-15(11)25-17/h2,4,7-8H,3,5-6,9H2,1H3,(H2,20,21,22,24)
InChIKeyIXIYHKDVLQAHIL-UHFFFAOYSA-N
XLogP3.63
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988747
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353875
5-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351003
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452
ethyl 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17355932

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide (CID 4778900) is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is IXIYHKDVLQAHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-23-14-8-4-2-7-12(14)16(22)20-18(24)21-17-13(10-19)11-6-3-5-9-15(11)25-17/h2,4,7-8H,3,5-6,9H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide?
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 371.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methoxybenzamide is sourced from PubChem (CID 4778900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).