1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea

C12H11Cl2N3OS2 — CID 738288

IUPAC1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(=S)n1C
InChIInChI=1S/C12H11Cl2N3OS2/c1-6-10(20-12(19)17(6)2)16-11(18)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H2,15,16,18)
InChIKeyQGMRGKZEJFWMFB-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.08
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea

1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (PubChem CID 738288) has the molecular formula C12H11Cl2N3OS2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
PubChem CID738288
Molecular FormulaC12H11Cl2N3OS2
Molecular Weight348.28 g/mol
Exact Mass346.97
IUPAC Name1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(=S)n1C
InChIInChI=1S/C12H11Cl2N3OS2/c1-6-10(20-12(19)17(6)2)16-11(18)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H2,15,16,18)
InChIKeyQGMRGKZEJFWMFB-UHFFFAOYSA-N
XLogP5.08
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (CID 738288) is 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(=S)n1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The InChIKey is QGMRGKZEJFWMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS2/c1-6-10(20-12(19)17(6)2)16-11(18)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea has a molecular weight of 348.28 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 738288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).