1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea

C20H22N4O2S2 — CID 177198311

IUPAC1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea
SMILESCc1cccc(Oc2cnc(NC(=O)N(C)c3cccc(SN(C)C)c3)s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-14-7-5-9-16(11-14)26-18-13-21-19(27-18)22-20(25)24(4)15-8-6-10-17(12-15)28-23(2)3/h5-13H,1-4H3,(H,21,22,25)
InChIKeyRCIKMVWCKPYPHU-UHFFFAOYSA-N
MW414.56 g/mol
LogP5.48
Rot. Bonds6

About 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea

1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea (PubChem CID 177198311) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea
PubChem CID177198311
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea
SMILESCc1cccc(Oc2cnc(NC(=O)N(C)c3cccc(SN(C)C)c3)s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-14-7-5-9-16(11-14)26-18-13-21-19(27-18)22-20(25)24(4)15-8-6-10-17(12-15)28-23(2)3/h5-13H,1-4H3,(H,21,22,25)
InChIKeyRCIKMVWCKPYPHU-UHFFFAOYSA-N
XLogP5.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea (CID 177198311) is 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea is Cc1cccc(Oc2cnc(NC(=O)N(C)c3cccc(SN(C)C)c3)s2)c1.
What is the InChIKey of 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea?
The InChIKey is RCIKMVWCKPYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-14-7-5-9-16(11-14)26-18-13-21-19(27-18)22-20(25)24(4)15-8-6-10-17(12-15)28-23(2)3/h5-13H,1-4H3,(H,21,22,25).
What are the key properties of 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea?
1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea has a molecular weight of 414.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 177198311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).