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

C13H15N3S2 — CID 3001104

IUPAC1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea
SMILESCN(C(=S)NCCc1ccccc1)c1nccs1
InChIInChI=1S/C13H15N3S2/c1-16(13-15-9-10-18-13)12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,17)
InChIKeySZLHGPJAYQWUEP-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.70
Rot. Bonds4

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

1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001104) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea
PubChem CID3001104
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea
SMILESCN(C(=S)NCCc1ccccc1)c1nccs1
InChIInChI=1S/C13H15N3S2/c1-16(13-15-9-10-18-13)12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,17)
InChIKeySZLHGPJAYQWUEP-UHFFFAOYSA-N
XLogP2.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea (CID 3001104) is 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea is CN(C(=S)NCCc1ccccc1)c1nccs1.
What is the InChIKey of 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea?
The InChIKey is SZLHGPJAYQWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-16(13-15-9-10-18-13)12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,14,17).
What are the key properties of 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea?
1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylethyl)-1-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).