1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea

C16H18N6OS — CID 87708424

IUPAC1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
SMILESNc1ncc(-c2ccc(NC(=O)NCCCc3ncc[nH]3)cc2)s1
InChIInChI=1S/C16H18N6OS/c17-15-21-10-13(24-15)11-3-5-12(6-4-11)22-16(23)20-7-1-2-14-18-8-9-19-14/h3-6,8-10H,1-2,7H2,(H2,17,21)(H,18,19)(H2,20,22,23)
InChIKeyNFKGCVQHJGAJJV-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea

1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea (PubChem CID 87708424) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
PubChem CID87708424
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
SMILESNc1ncc(-c2ccc(NC(=O)NCCCc3ncc[nH]3)cc2)s1
InChIInChI=1S/C16H18N6OS/c17-15-21-10-13(24-15)11-3-5-12(6-4-11)22-16(23)20-7-1-2-14-18-8-9-19-14/h3-6,8-10H,1-2,7H2,(H2,17,21)(H,18,19)(H2,20,22,23)
InChIKeyNFKGCVQHJGAJJV-UHFFFAOYSA-N
XLogP2.87
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea?
The IUPAC name of 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea (CID 87708424) is 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea?
The canonical SMILES for 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea is Nc1ncc(-c2ccc(NC(=O)NCCCc3ncc[nH]3)cc2)s1.
What is the InChIKey of 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea?
The InChIKey is NFKGCVQHJGAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c17-15-21-10-13(24-15)11-3-5-12(6-4-11)22-16(23)20-7-1-2-14-18-8-9-19-14/h3-6,8-10H,1-2,7H2,(H2,17,21)(H,18,19)(H2,20,22,23).
What are the key properties of 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea?
1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea has a molecular weight of 342.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea is sourced from PubChem (CID 87708424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).