N-benzyl-4-carbamothioyl-N-ethylbenzamide

C17H18N2OS — CID 28983877

IUPACN-benzyl-4-carbamothioyl-N-ethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C17H18N2OS/c1-2-19(12-13-6-4-3-5-7-13)17(20)15-10-8-14(9-11-15)16(18)21/h3-11H,2,12H2,1H3,(H2,18,21)
InChIKeyLLBHBRHHCYCDNC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.98
Rot. Bonds5

About N-benzyl-4-carbamothioyl-N-ethylbenzamide

N-benzyl-4-carbamothioyl-N-ethylbenzamide (PubChem CID 28983877) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-benzyl-4-carbamothioyl-N-ethylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-carbamothioyl-N-ethylbenzamide
PubChem CID28983877
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-benzyl-4-carbamothioyl-N-ethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C17H18N2OS/c1-2-19(12-13-6-4-3-5-7-13)17(20)15-10-8-14(9-11-15)16(18)21/h3-11H,2,12H2,1H3,(H2,18,21)
InChIKeyLLBHBRHHCYCDNC-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.98
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

1-N-benzyl-1-N,4-N-diethyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047506
4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009098
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
4-amino-N-benzyl-3,5-dichloro-N-ethylbenzamide
CID 82812598
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
N-benzyl-3-bromo-N-ethyl-4-methoxybenzamide
CID 60660630
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-carbamothioyl-N-ethylbenzamide?
The IUPAC name of N-benzyl-4-carbamothioyl-N-ethylbenzamide (CID 28983877) is N-benzyl-4-carbamothioyl-N-ethylbenzamide.
What is the SMILES notation for N-benzyl-4-carbamothioyl-N-ethylbenzamide?
The canonical SMILES for N-benzyl-4-carbamothioyl-N-ethylbenzamide is CCN(Cc1ccccc1)C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-benzyl-4-carbamothioyl-N-ethylbenzamide?
The InChIKey is LLBHBRHHCYCDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-19(12-13-6-4-3-5-7-13)17(20)15-10-8-14(9-11-15)16(18)21/h3-11H,2,12H2,1H3,(H2,18,21).
What are the key properties of N-benzyl-4-carbamothioyl-N-ethylbenzamide?
N-benzyl-4-carbamothioyl-N-ethylbenzamide has a molecular weight of 298.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-carbamothioyl-N-ethylbenzamide is sourced from PubChem (CID 28983877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).