1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

C13H15N3S2 — CID 3001105

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESCc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H15N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyZIPXZWMTOPUETF-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 3001105) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID3001105
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESCc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H15N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyZIPXZWMTOPUETF-UHFFFAOYSA-N
XLogP2.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.98
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-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (CID 3001105) is 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is Cc1csc(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is ZIPXZWMTOPUETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3001105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).