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

C17H23FN6OS — CID 164614907

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FN6OS/c1-10(12-5-7-13(18)8-6-12)23-17(25)24-15(19)21-9-3-4-14-11(2)22-16(20)26-14/h5-8,10H,3-4,9H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyBNBZCXFBJXUZDH-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.48
Rot. Bonds6

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 164614907) has the molecular formula C17H23FN6OS and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea
PubChem CID164614907
Molecular FormulaC17H23FN6OS
Molecular Weight378.48 g/mol
Exact Mass378.16
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FN6OS/c1-10(12-5-7-13(18)8-6-12)23-17(25)24-15(19)21-9-3-4-14-11(2)22-16(20)26-14/h5-8,10H,3-4,9H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyBNBZCXFBJXUZDH-UHFFFAOYSA-N
XLogP2.48
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea (CID 164614907) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The InChIKey is BNBZCXFBJXUZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6OS/c1-10(12-5-7-13(18)8-6-12)23-17(25)24-15(19)21-9-3-4-14-11(2)22-16(20)26-14/h5-8,10H,3-4,9H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 378.48 g/mol, XLogP of 2.48, 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-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 164614907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).