N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide

C17H19N3OS — CID 50881403

IUPACN-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide
SMILESCCc1cc(NC(N)=S)cc(C)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-3-12-10-14(19-17(18)22)9-11(2)15(12)20-16(21)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,20,21)(H3,18,19,22)
InChIKeyBVILMRFGLJVUSF-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.47
Rot. Bonds4

About N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide

N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide (PubChem CID 50881403) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide
PubChem CID50881403
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide
SMILESCCc1cc(NC(N)=S)cc(C)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-3-12-10-14(19-17(18)22)9-11(2)15(12)20-16(21)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,20,21)(H3,18,19,22)
InChIKeyBVILMRFGLJVUSF-UHFFFAOYSA-N
XLogP3.47
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]-2,2-dimethylpropanamide
CID 50880777
3-carbamothioyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 24697035
N-(3-benzamido-2,4,6-trimethylphenyl)benzamide
CID 5084961
N-(4-ethoxy-3,5-dimethylphenyl)benzamide
CID 13343221
N-(4-amino-2-ethyl-6-methylphenyl)-4-chlorobenzamide
CID 50880400
N-(2-ethyl-6-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 50880684
N-(2-ethyl-4-methylphenyl)benzamide
CID 174323635
N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
CID 169358569
N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-phenylbenzamide
CID 50880804
3-benzamido-2,6-dimethylpyridine-4-carboxamide
CID 134870298
4-benzoyl-N-(2,4,6-trimethylphenyl)benzamide
CID 684747
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288

Frequently Asked Questions

What is the IUPAC name of N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide?
The IUPAC name of N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide (CID 50881403) is N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide.
What is the SMILES notation for N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide?
The canonical SMILES for N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide is CCc1cc(NC(N)=S)cc(C)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide?
The InChIKey is BVILMRFGLJVUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-3-12-10-14(19-17(18)22)9-11(2)15(12)20-16(21)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,20,21)(H3,18,19,22).
What are the key properties of N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide?
N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide has a molecular weight of 313.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(carbamothioylamino)-2-ethyl-6-methylphenyl]benzamide is sourced from PubChem (CID 50881403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).