methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate

C16H15N3O2S — CID 5369730

IUPACmethyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
SMILESCS/C(=N/C(=O)Nc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22-16(18-14(20)12-8-4-2-5-9-12)19-15(21)17-13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18,19,20,21)
InChIKeyBWUAVWRDPGEGRH-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.37
Rot. Bonds2

About methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate

methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate (PubChem CID 5369730) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
PubChem CID5369730
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
SMILESCS/C(=N/C(=O)Nc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22-16(18-14(20)12-8-4-2-5-9-12)19-15(21)17-13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18,19,20,21)
InChIKeyBWUAVWRDPGEGRH-UHFFFAOYSA-N
XLogP3.37
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl N-[benzamido(methylsulfanyl)methylidene]carbamate
CID 57037267
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
CID 54294265
methyl N-benzoylcarbamimidothioate
CID 138962835
molecular hydrogen;N-phenylbenzamide
CID 145238042
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
CID 134892189
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-methylbenzamide
CID 11954
1-benzhydrylidene-3-(3-methylphenyl)urea
CID 5196240
methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate
CID 170187834
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314

Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate (CID 5369730) is methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate is CS/C(=N/C(=O)Nc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate?
The InChIKey is BWUAVWRDPGEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-22-16(18-14(20)12-8-4-2-5-9-12)19-15(21)17-13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18,19,20,21).
What are the key properties of methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate?
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate has a molecular weight of 313.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 5369730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).