N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide

C17H18N2OS — CID 833545

IUPACN-[benzyl(methyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-8-10-15(11-9-13)16(20)18-17(21)19(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,20,21)
InChIKeyBGWHKUWKPPQUJY-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.14
Rot. Bonds3

About N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide

N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide (PubChem CID 833545) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-4-methylbenzamide
PubChem CID833545
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[benzyl(methyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-8-10-15(11-9-13)16(20)18-17(21)19(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,20,21)
InChIKeyBGWHKUWKPPQUJY-UHFFFAOYSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide (CID 833545) is N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is BGWHKUWKPPQUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-8-10-15(11-9-13)16(20)18-17(21)19(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,20,21).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide?
N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 298.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 833545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).