4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide

C13H17N3OS — CID 134123835

IUPAC4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CC(C)(C)NC2=S)c1
InChIInChI=1S/C13H17N3OS/c1-9-5-4-6-10(7-9)14-11(17)16-8-13(2,3)15-12(16)18/h4-7H,8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyPWVVDNMVOCSASI-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.50
Rot. Bonds1

About 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide

4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide (PubChem CID 134123835) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
PubChem CID134123835
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CC(C)(C)NC2=S)c1
InChIInChI=1S/C13H17N3OS/c1-9-5-4-6-10(7-9)14-11(17)16-8-13(2,3)15-12(16)18/h4-7H,8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyPWVVDNMVOCSASI-UHFFFAOYSA-N
XLogP2.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide (CID 134123835) is 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide is Cc1cccc(NC(=O)N2CC(C)(C)NC2=S)c1.
What is the InChIKey of 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The InChIKey is PWVVDNMVOCSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-5-4-6-10(7-9)14-11(17)16-8-13(2,3)15-12(16)18/h4-7H,8H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide is sourced from PubChem (CID 134123835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).