1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea

C14H19F3N4S — CID 17284632

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H19F3N4S/c1-2-6-18-13(22)19-7-3-8-21-11(10-4-5-10)9-12(20-21)14(15,16)17/h2,9-10H,1,3-8H2,(H2,18,19,22)
InChIKeyHHWUASWBPHGMML-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.82
Rot. Bonds7

About 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea (PubChem CID 17284632) has the molecular formula C14H19F3N4S and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea
PubChem CID17284632
Molecular FormulaC14H19F3N4S
Molecular Weight332.40 g/mol
Exact Mass332.13
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H19F3N4S/c1-2-6-18-13(22)19-7-3-8-21-11(10-4-5-10)9-12(20-21)14(15,16)17/h2,9-10H,1,3-8H2,(H2,18,19,22)
InChIKeyHHWUASWBPHGMML-UHFFFAOYSA-N
XLogP2.82
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylthiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea (CID 17284632) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea?
The InChIKey is HHWUASWBPHGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4S/c1-2-6-18-13(22)19-7-3-8-21-11(10-4-5-10)9-12(20-21)14(15,16)17/h2,9-10H,1,3-8H2,(H2,18,19,22).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea has a molecular weight of 332.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 17284632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).