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

C16H25ClF3N5S — CID 19334434

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C16H25ClF3N5S/c1-24(2)9-3-7-21-15(26)22-8-4-10-25-13(11-5-6-11)12(17)14(23-25)16(18,19)20/h11H,3-10H2,1-2H3,(H2,21,22,26)
InChIKeyUIXGHTDYJNVUBU-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.24
Rot. Bonds9

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 19334434) has the molecular formula C16H25ClF3N5S and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID19334434
Molecular FormulaC16H25ClF3N5S
Molecular Weight411.93 g/mol
Exact Mass411.15
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C16H25ClF3N5S/c1-24(2)9-3-7-21-15(26)22-8-4-10-25-13(11-5-6-11)12(17)14(23-25)16(18,19)20/h11H,3-10H2,1-2H3,(H2,21,22,26)
InChIKeyUIXGHTDYJNVUBU-UHFFFAOYSA-N
XLogP3.24
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea (CID 19334434) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is UIXGHTDYJNVUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClF3N5S/c1-24(2)9-3-7-21-15(26)22-8-4-10-25-13(11-5-6-11)12(17)14(23-25)16(18,19)20/h11H,3-10H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 411.93 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 19334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).