1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea

C16H19ClF2N4OS — CID 19334160

IUPAC1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccccc2OC(F)F)c(C)c1Cl
InChIInChI=1S/C16H19ClF2N4OS/c1-10-14(17)11(2)23(22-10)9-5-8-20-16(25)21-12-6-3-4-7-13(12)24-15(18)19/h3-4,6-7,15H,5,8-9H2,1-2H3,(H2,20,21,25)
InChIKeyRJRAEXPQQFECJG-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.13
Rot. Bonds7

About 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19334160) has the molecular formula C16H19ClF2N4OS and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19334160
Molecular FormulaC16H19ClF2N4OS
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccccc2OC(F)F)c(C)c1Cl
InChIInChI=1S/C16H19ClF2N4OS/c1-10-14(17)11(2)23(22-10)9-5-8-20-16(25)21-12-6-3-4-7-13(12)24-15(18)19/h3-4,6-7,15H,5,8-9H2,1-2H3,(H2,20,21,25)
InChIKeyRJRAEXPQQFECJG-UHFFFAOYSA-N
XLogP4.13
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 17381041
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
CID 4768528
1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326891
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572998
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19334160) is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea is Cc1nn(CCCNC(=S)Nc2ccccc2OC(F)F)c(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is RJRAEXPQQFECJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4OS/c1-10-14(17)11(2)23(22-10)9-5-8-20-16(25)21-12-6-3-4-7-13(12)24-15(18)19/h3-4,6-7,15H,5,8-9H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 388.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).