methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate

C12H13N3O3S — CID 3051055

IUPACmethyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Nc2ccccc2)C1=S
InChIInChI=1S/C12H13N3O3S/c1-18-12(17)15-8-7-14(11(15)19)10(16)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyDHHFMHUUOLMCCS-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.89
Rot. Bonds1

About methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate

methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate (PubChem CID 3051055) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate
PubChem CID3051055
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Nc2ccccc2)C1=S
InChIInChI=1S/C12H13N3O3S/c1-18-12(17)15-8-7-14(11(15)19)10(16)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyDHHFMHUUOLMCCS-UHFFFAOYSA-N
XLogP1.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate?
The IUPAC name of methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate (CID 3051055) is methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate?
The canonical SMILES for methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate is COC(=O)N1CCN(C(=O)Nc2ccccc2)C1=S.
What is the InChIKey of methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate?
The InChIKey is DHHFMHUUOLMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-18-12(17)15-8-7-14(11(15)19)10(16)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16).
What are the key properties of methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate?
methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(phenylcarbamoyl)-2-sulfanylideneimidazolidine-1-carboxylate is sourced from PubChem (CID 3051055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).