methyl N-[(4-methylbenzoyl)amino]carbamodithioate

C10H12N2OS2 — CID 4694540

IUPACmethyl N-[(4-methylbenzoyl)amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12N2OS2/c1-7-3-5-8(6-4-7)9(13)11-12-10(14)15-2/h3-6H,1-2H3,(H,11,13)(H,12,14)
InChIKeyOOYGMVCTKHHBOP-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.88
Rot. Bonds1

About methyl N-[(4-methylbenzoyl)amino]carbamodithioate

methyl N-[(4-methylbenzoyl)amino]carbamodithioate (PubChem CID 4694540) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl N-[(4-methylbenzoyl)amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(4-methylbenzoyl)amino]carbamodithioate
PubChem CID4694540
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Namemethyl N-[(4-methylbenzoyl)amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12N2OS2/c1-7-3-5-8(6-4-7)9(13)11-12-10(14)15-2/h3-6H,1-2H3,(H,11,13)(H,12,14)
InChIKeyOOYGMVCTKHHBOP-UHFFFAOYSA-N
XLogP1.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-methylbenzoyl)amino]carbamodithioate?
The IUPAC name of methyl N-[(4-methylbenzoyl)amino]carbamodithioate (CID 4694540) is methyl N-[(4-methylbenzoyl)amino]carbamodithioate.
What is the SMILES notation for methyl N-[(4-methylbenzoyl)amino]carbamodithioate?
The canonical SMILES for methyl N-[(4-methylbenzoyl)amino]carbamodithioate is CSC(=S)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-[(4-methylbenzoyl)amino]carbamodithioate?
The InChIKey is OOYGMVCTKHHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-7-3-5-8(6-4-7)9(13)11-12-10(14)15-2/h3-6H,1-2H3,(H,11,13)(H,12,14).
What are the key properties of methyl N-[(4-methylbenzoyl)amino]carbamodithioate?
methyl N-[(4-methylbenzoyl)amino]carbamodithioate has a molecular weight of 240.35 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-methylbenzoyl)amino]carbamodithioate is sourced from PubChem (CID 4694540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).