N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide

C16H22N2OS — CID 62969973

IUPACN-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
SMILESCN(C(=O)C1CCCCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H22N2OS/c1-18(14-10-8-12(9-11-14)15(17)20)16(19)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,17,20)
InChIKeyDNZLTLYOHMIZDA-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.25
Rot. Bonds3

About N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide

N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide (PubChem CID 62969973) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
PubChem CID62969973
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
SMILESCN(C(=O)C1CCCCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H22N2OS/c1-18(14-10-8-12(9-11-14)15(17)20)16(19)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,17,20)
InChIKeyDNZLTLYOHMIZDA-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
CID 62971005
N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 64905373
N-methyl-N-(4-methylphenyl)cyclohexanecarboxamide
CID 142999335
N-[4-[acetyl(methyl)amino]phenyl]-N-methylcyclohexanecarboxamide
CID 113094811
N-(4-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62970842
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 79162223
N-(4-acetamidophenyl)-N-methylcyclohexanecarboxamide
CID 113094937
2-[4-[cyclohexanecarbonyl(methyl)amino]phenyl]acetic acid
CID 28759748
N-[4-(methanesulfonamido)phenyl]-N-methylcyclohexanecarboxamide
CID 113094578
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
N-(4-acetamidophenyl)-N-methylcyclobutanecarboxamide
CID 113095001
4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55005499

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide (CID 62969973) is N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide is CN(C(=O)C1CCCCCC1)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide?
The InChIKey is DNZLTLYOHMIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-18(14-10-8-12(9-11-14)15(17)20)16(19)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,17,20).
What are the key properties of N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide?
N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide has a molecular weight of 290.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide is sourced from PubChem (CID 62969973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).