1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea

C17H21F3N6OS — CID 164611143

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N6OS/c1-10-12(28-15(22)24-10)8-5-9-23-14(21)26-16(27)25-13(17(18,19)20)11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-9H2,1H3,(H2,22,24)(H4,21,23,25,26,27)
InChIKeyYJTHKEYGLMPNKT-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.88
Rot. Bonds6

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea (PubChem CID 164611143) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea
PubChem CID164611143
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N6OS/c1-10-12(28-15(22)24-10)8-5-9-23-14(21)26-16(27)25-13(17(18,19)20)11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-9H2,1H3,(H2,22,24)(H4,21,23,25,26,27)
InChIKeyYJTHKEYGLMPNKT-UHFFFAOYSA-N
XLogP2.88
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea (CID 164611143) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The InChIKey is YJTHKEYGLMPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-10-12(28-15(22)24-10)8-5-9-23-14(21)26-16(27)25-13(17(18,19)20)11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-9H2,1H3,(H2,22,24)(H4,21,23,25,26,27).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea has a molecular weight of 414.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2,2,2-trifluoro-1-phenylethyl)urea is sourced from PubChem (CID 164611143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).