1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea

C13H15N3O2S2 — CID 87267219

IUPAC1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea
SMILESCOc1cc(NC(=O)NS)ccc1-c1sc(C)nc1C
InChIInChI=1S/C13H15N3O2S2/c1-7-12(20-8(2)14-7)10-5-4-9(6-11(10)18-3)15-13(17)16-19/h4-6,19H,1-3H3,(H2,15,16,17)
InChIKeyZHABENKWKBGVKP-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.40
Rot. Bonds3

About 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea

1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea (PubChem CID 87267219) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea.

Molecular Properties

Compound Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea
PubChem CID87267219
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea
SMILESCOc1cc(NC(=O)NS)ccc1-c1sc(C)nc1C
InChIInChI=1S/C13H15N3O2S2/c1-7-12(20-8(2)14-7)10-5-4-9(6-11(10)18-3)15-13(17)16-19/h4-6,19H,1-3H3,(H2,15,16,17)
InChIKeyZHABENKWKBGVKP-UHFFFAOYSA-N
XLogP3.40
TPSA63.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 121122907
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 131896511
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582479
5-(2,4-dimethoxyphenyl)-N,4-dimethyl-1,3-thiazol-2-amine;formic acid
CID 154905260
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
2-amino-N-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793227
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 121086658
1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547310
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
5-(4-ethyl-3-methoxyphenyl)-2,4-dimethyl-1,3-thiazole
CID 90292646
N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 175464575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea?
The IUPAC name of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea (CID 87267219) is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea.
What is the SMILES notation for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea?
The canonical SMILES for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea is COc1cc(NC(=O)NS)ccc1-c1sc(C)nc1C.
What is the InChIKey of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea?
The InChIKey is ZHABENKWKBGVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-7-12(20-8(2)14-7)10-5-4-9(6-11(10)18-3)15-13(17)16-19/h4-6,19H,1-3H3,(H2,15,16,17).
What are the key properties of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea?
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea has a molecular weight of 309.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxyphenyl]-3-sulfanylurea is sourced from PubChem (CID 87267219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).