1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea

C13H13F3N6OS2 — CID 4679190

IUPAC1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6OS2/c1-3-4-17-11(24)20-19-10(23)8-6-25-12(18-8)22-9(13(14,15)16)5-7(2)21-22/h3,5-6H,1,4H2,2H3,(H,19,23)(H2,17,20,24)
InChIKeyZKFMLOKOANJASA-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.95
Rot. Bonds4

About 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea

1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea (PubChem CID 4679190) has the molecular formula C13H13F3N6OS2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea
PubChem CID4679190
Molecular FormulaC13H13F3N6OS2
Molecular Weight390.42 g/mol
Exact Mass390.05
IUPAC Name1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6OS2/c1-3-4-17-11(24)20-19-10(23)8-6-25-12(18-8)22-9(13(14,15)16)5-7(2)21-22/h3,5-6H,1,4H2,2H3,(H,19,23)(H2,17,20,24)
InChIKeyZKFMLOKOANJASA-UHFFFAOYSA-N
XLogP1.95
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea (CID 4679190) is 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea?
The InChIKey is ZKFMLOKOANJASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6OS2/c1-3-4-17-11(24)20-19-10(23)8-6-25-12(18-8)22-9(13(14,15)16)5-7(2)21-22/h3,5-6H,1,4H2,2H3,(H,19,23)(H2,17,20,24).
What are the key properties of 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea?
1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea has a molecular weight of 390.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 4679190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).