N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide

C17H18N2OS — CID 62970983

IUPACN-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
SMILESCCc1ccc(C(=O)N(C)c2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-3-12-7-9-13(10-8-12)17(20)19(2)15-6-4-5-14(11-15)16(18)21/h4-11H,3H2,1-2H3,(H2,18,21)
InChIKeyJOBYHBZHFPGLBS-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.16
Rot. Bonds4

About N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide

N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide (PubChem CID 62970983) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
PubChem CID62970983
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
SMILESCCc1ccc(C(=O)N(C)c2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-3-12-7-9-13(10-8-12)17(20)19(2)15-6-4-5-14(11-15)16(18)21/h4-11H,3H2,1-2H3,(H2,18,21)
InChIKeyJOBYHBZHFPGLBS-UHFFFAOYSA-N
XLogP3.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
N-(3-ethylphenyl)-N-methylbenzamide
CID 90124245
5-bromo-N-(3-carbamothioylphenyl)-N-methylfuran-2-carboxamide
CID 62969760
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 62970121
N-(4-aminophenyl)-4-ethyl-N-methylbenzamide
CID 28894052
N-(3-carbamothioylphenyl)-N-methylpyridine-2-carboxamide
CID 62970625
N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 55141561
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide?
The IUPAC name of N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide (CID 62970983) is N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide is CCc1ccc(C(=O)N(C)c2cccc(C(N)=S)c2)cc1.
What is the InChIKey of N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide?
The InChIKey is JOBYHBZHFPGLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-12-7-9-13(10-8-12)17(20)19(2)15-6-4-5-14(11-15)16(18)21/h4-11H,3H2,1-2H3,(H2,18,21).
What are the key properties of N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide?
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide has a molecular weight of 298.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide is sourced from PubChem (CID 62970983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).