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

C16H17FN4OS — CID 167947964

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1cnc(C(C)CNC(=O)NCc2ccc(C#N)cc2F)s1
InChIInChI=1S/C16H17FN4OS/c1-10(15-19-8-11(2)23-15)7-20-16(22)21-9-13-4-3-12(6-18)5-14(13)17/h3-5,8,10H,7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRKFPQAKHKYCUFU-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.07
Rot. Bonds5

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

1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 167947964) 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)propyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID167947964
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)propyl]urea
SMILESCc1cnc(C(C)CNC(=O)NCc2ccc(C#N)cc2F)s1
InChIInChI=1S/C16H17FN4OS/c1-10(15-19-8-11(2)23-15)7-20-16(22)21-9-13-4-3-12(6-18)5-14(13)17/h3-5,8,10H,7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRKFPQAKHKYCUFU-UHFFFAOYSA-N
XLogP3.07
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea with MolForge

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Related Compounds

1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
CID 56827507
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 84599979
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 56827508
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
CID 63359559
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55190908
3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111482961
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 75505091
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111459097

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea (CID 167947964) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1cnc(C(C)CNC(=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)propyl]urea?
The InChIKey is RKFPQAKHKYCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-10(15-19-8-11(2)23-15)7-20-16(22)21-9-13-4-3-12(6-18)5-14(13)17/h3-5,8,10H,7,9H2,1-2H3,(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)propyl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 332.40 g/mol, XLogP of 3.07, 5 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)propyl]urea is sourced from PubChem (CID 167947964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).