2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide

C16H21BrN2OS — CID 61119765

IUPAC2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccc(Br)cc2)CCCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20)
InChIKeyTVWWTGWCVYECNZ-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.49
Rot. Bonds4

About 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide

2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide (PubChem CID 61119765) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide
PubChem CID61119765
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccc(Br)cc2)CCCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20)
InChIKeyTVWWTGWCVYECNZ-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-carbamothioylcyclohexyl)-2-(4-chlorophenyl)acetamide
CID 61120142
N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
CID 61119962
N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide
CID 61119572
N-(1-carbamothioylcycloheptyl)-2-(2-fluorophenyl)acetamide
CID 61119179
N-(1-carbamothioylcyclopentyl)-2-(3-methylphenyl)acetamide
CID 62388197
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
2-(3-bromophenyl)-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]acetamide
CID 76931291
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
N-(1-carbamothioylcyclohexyl)-2-(4-chlorophenoxy)acetamide
CID 61118939
N-(1-carbamothioylcyclopentyl)-2-phenoxyacetamide
CID 61118930
1-[1-(aminomethyl)cyclohexyl]-2-(4-bromophenyl)ethanone
CID 116600671
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide (CID 61119765) is 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide is NC(=S)C1(NC(=O)Cc2ccc(Br)cc2)CCCCCC1.
What is the InChIKey of 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide?
The InChIKey is TVWWTGWCVYECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20).
What are the key properties of 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide?
2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide has a molecular weight of 369.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide is sourced from PubChem (CID 61119765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).