N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide

C16H15N3O2S — CID 838684

IUPACN-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide
SMILESCc1ccc(NC(=O)NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-9-13(10-8-11)17-15(21)19-16(22)18-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,18,19,20,21,22)
InChIKeyWQYBYCCCGMQQFQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.83
Rot. Bonds2

About N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide

N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide (PubChem CID 838684) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide
PubChem CID838684
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide
SMILESCc1ccc(NC(=O)NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-9-13(10-8-11)17-15(21)19-16(22)18-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,18,19,20,21,22)
InChIKeyWQYBYCCCGMQQFQ-UHFFFAOYSA-N
XLogP2.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide (CID 838684) is N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide is Cc1ccc(NC(=O)NC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide?
The InChIKey is WQYBYCCCGMQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-7-9-13(10-8-11)17-15(21)19-16(22)18-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,18,19,20,21,22).
What are the key properties of N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide?
N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide has a molecular weight of 313.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)carbamoylcarbamothioyl]benzamide is sourced from PubChem (CID 838684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).