N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H22N2OS2 — CID 61120338

IUPACN-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNC(=S)C1(NC(=O)c2cc3c(s2)CCCC3)CCCCC1
InChIInChI=1S/C16H22N2OS2/c17-15(20)16(8-4-1-5-9-16)18-14(19)13-10-11-6-2-3-7-12(11)21-13/h10H,1-9H2,(H2,17,20)(H,18,19)
InChIKeyUBLINWKGJJBRRW-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.35
Rot. Bonds3

About N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 61120338) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID61120338
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNC(=S)C1(NC(=O)c2cc3c(s2)CCCC3)CCCCC1
InChIInChI=1S/C16H22N2OS2/c17-15(20)16(8-4-1-5-9-16)18-14(19)13-10-11-6-2-3-7-12(11)21-13/h10H,1-9H2,(H2,17,20)(H,18,19)
InChIKeyUBLINWKGJJBRRW-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114314246
N-[1-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
N-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-(1-carbamothioylcyclohexyl)thiophene-2-carboxamide
CID 61121515
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214606
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 61120338) is N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is NC(=S)C1(NC(=O)c2cc3c(s2)CCCC3)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is UBLINWKGJJBRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c17-15(20)16(8-4-1-5-9-16)18-14(19)13-10-11-6-2-3-7-12(11)21-13/h10H,1-9H2,(H2,17,20)(H,18,19).
What are the key properties of N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 322.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 61120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).