1-benzyl-3-(1,3-thiazol-2-yl)thiourea

C11H11N3S2 — CID 700723

IUPAC1-benzyl-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nccs1
InChIInChI=1S/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
InChIKeyPDHMEDMWKUZUAB-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.63
Rot. Bonds3

About 1-benzyl-3-(1,3-thiazol-2-yl)thiourea

1-benzyl-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 700723) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-benzyl-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1,3-thiazol-2-yl)thiourea
PubChem CID700723
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name1-benzyl-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nccs1
InChIInChI=1S/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
InChIKeyPDHMEDMWKUZUAB-UHFFFAOYSA-N
XLogP2.63
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.63
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-benzyl-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(1,3-thiazol-2-yl)thiourea (CID 700723) is 1-benzyl-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(1,3-thiazol-2-yl)thiourea is S=C(NCc1ccccc1)Nc1nccs1.
What is the InChIKey of 1-benzyl-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is PDHMEDMWKUZUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15).
What are the key properties of 1-benzyl-3-(1,3-thiazol-2-yl)thiourea?
1-benzyl-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 249.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 700723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).