1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea

C12H13N3S2 — CID 874878

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)sc1C
InChIInChI=1S/C12H13N3S2/c1-8-9(2)17-12(13-8)15-11(16)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyIWPMIALPBTYRGF-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.57
Rot. Bonds2

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea

1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea (PubChem CID 874878) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea
PubChem CID874878
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)sc1C
InChIInChI=1S/C12H13N3S2/c1-8-9(2)17-12(13-8)15-11(16)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyIWPMIALPBTYRGF-UHFFFAOYSA-N
XLogP3.57
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.57
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-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea (CID 874878) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea is Cc1nc(NC(=S)Nc2ccccc2)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea?
The InChIKey is IWPMIALPBTYRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-8-9(2)17-12(13-8)15-11(16)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea has a molecular weight of 263.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylthiourea is sourced from PubChem (CID 874878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).