1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea

C13H18N2O2S2 — CID 2906410

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S2/c1-10-5-3-4-6-11(10)14-12(18)15-13(2)7-8-19(16,17)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,18)
InChIKeyCZRVTFROYKFIKM-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.86
Rot. Bonds2

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea (PubChem CID 2906410) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea
PubChem CID2906410
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S2/c1-10-5-3-4-6-11(10)14-12(18)15-13(2)7-8-19(16,17)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,18)
InChIKeyCZRVTFROYKFIKM-UHFFFAOYSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea (CID 2906410) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is CZRVTFROYKFIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-10-5-3-4-6-11(10)14-12(18)15-13(2)7-8-19(16,17)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 298.43 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 2906410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).