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

C16H26F3N5S — CID 19334312

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H26F3N5S/c1-23(2)9-3-7-20-15(25)21-8-4-10-24-13(12-5-6-12)11-14(22-24)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,25)
InChIKeyOPCTVDBGJWZUCP-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.59
Rot. Bonds9

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

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 19334312) has the molecular formula C16H26F3N5S and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID19334312
Molecular FormulaC16H26F3N5S
Molecular Weight377.48 g/mol
Exact Mass377.19
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H26F3N5S/c1-23(2)9-3-7-20-15(25)21-8-4-10-24-13(12-5-6-12)11-14(22-24)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,25)
InChIKeyOPCTVDBGJWZUCP-UHFFFAOYSA-N
XLogP2.59
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.59
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea (CID 19334312) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is OPCTVDBGJWZUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5S/c1-23(2)9-3-7-20-15(25)21-8-4-10-24-13(12-5-6-12)11-14(22-24)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 377.48 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 19334312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).