N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide

C16H24N2OS — CID 114752780

IUPACN-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
SMILESCCCCCCC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-10-15(19)18(2)12-13-8-7-9-14(11-13)16(17)20/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,20)
InChIKeyWOTFGKUVJZZNTC-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.25
Rot. Bonds8

About N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide

N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide (PubChem CID 114752780) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
PubChem CID114752780
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
SMILESCCCCCCC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-10-15(19)18(2)12-13-8-7-9-14(11-13)16(17)20/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,20)
InChIKeyWOTFGKUVJZZNTC-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide 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-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
N-benzyl-N-methylpentanamide
CID 4629611
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031
ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
CID 83039317
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide (CID 114752780) is N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide is CCCCCCC(=O)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide?
The InChIKey is WOTFGKUVJZZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-4-5-6-10-15(19)18(2)12-13-8-7-9-14(11-13)16(17)20/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide?
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide has a molecular weight of 292.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide is sourced from PubChem (CID 114752780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).