1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C15H22ClF3N4S — CID 19334440

IUPAC1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H22ClF3N4S/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24)
InChIKeyNLJGQJJVDJHEBC-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.09
Rot. Bonds8

About 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334440) has the molecular formula C15H22ClF3N4S and a molecular weight of 382.88 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334440
Molecular FormulaC15H22ClF3N4S
Molecular Weight382.88 g/mol
Exact Mass382.12
IUPAC Name1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H22ClF3N4S/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24)
InChIKeyNLJGQJJVDJHEBC-UHFFFAOYSA-N
XLogP4.09
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 2169111
4-Chloro-5-cyclopropyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 69928360
1-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3,3-difluoropropan-1-amine
CID 178109651
4-Chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole
CID 178109695
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea
CID 17284632
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea
CID 17297853
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
CID 17298131
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea
CID 17298600
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-cyclohexylurea
CID 17300273
1-[3-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 17300912
1-Butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334021
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334312

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334440) is 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is NLJGQJJVDJHEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3N4S/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24).
What are the key properties of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 382.88 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).