1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea

C13H12N4OS — CID 5272276

IUPAC1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H12N4OS/c1-2-7-15-13(18)16-10-5-3-9(4-6-10)11-8-19-12(14)17-11/h1,3-6,8H,7H2,(H2,14,17)(H2,15,16,18)
InChIKeyAIYCJJYVSVBRKA-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.15
Rot. Bonds3

About 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea (PubChem CID 5272276) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea
PubChem CID5272276
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H12N4OS/c1-2-7-15-13(18)16-10-5-3-9(4-6-10)11-8-19-12(14)17-11/h1,3-6,8H,7H2,(H2,14,17)(H2,15,16,18)
InChIKeyAIYCJJYVSVBRKA-UHFFFAOYSA-N
XLogP2.15
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea (CID 5272276) is 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea is C#CCNC(=O)Nc1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea?
The InChIKey is AIYCJJYVSVBRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-2-7-15-13(18)16-10-5-3-9(4-6-10)11-8-19-12(14)17-11/h1,3-6,8H,7H2,(H2,14,17)(H2,15,16,18).
What are the key properties of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea?
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea has a molecular weight of 272.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea is sourced from PubChem (CID 5272276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).