1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

C16H17FN4OS — CID 84586255

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)NCc2ccc(C#N)cc2F)s1
InChIInChI=1S/C16H17FN4OS/c1-10-8-19-14(23-10)16(2,3)21-15(22)20-9-12-5-4-11(7-18)6-13(12)17/h4-6,8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyPOXRABGPRXOAEQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.20
Rot. Bonds4

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (PubChem CID 84586255) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
PubChem CID84586255
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)NCc2ccc(C#N)cc2F)s1
InChIInChI=1S/C16H17FN4OS/c1-10-8-19-14(23-10)16(2,3)21-15(22)20-9-12-5-4-11(7-18)6-13(12)17/h4-6,8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyPOXRABGPRXOAEQ-UHFFFAOYSA-N
XLogP3.20
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (CID 84586255) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is Cc1cnc(C(C)(C)NC(=O)NCc2ccc(C#N)cc2F)s1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The InChIKey is POXRABGPRXOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-10-8-19-14(23-10)16(2,3)21-15(22)20-9-12-5-4-11(7-18)6-13(12)17/h4-6,8H,9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea has a molecular weight of 332.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 84586255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).