1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea

C18H21F3N6OS2 — CID 3488620

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NNC(=S)NCCC3=CCCCC3)cs2)n1
InChIInChI=1S/C18H21F3N6OS2/c1-11-9-14(18(19,20)21)27(26-11)17-23-13(10-30-17)15(28)24-25-16(29)22-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,24,28)(H2,22,25,29)
InChIKeyIMJVSGCABNLREG-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.66
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (PubChem CID 3488620) has the molecular formula C18H21F3N6OS2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
PubChem CID3488620
Molecular FormulaC18H21F3N6OS2
Molecular Weight458.54 g/mol
Exact Mass458.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NNC(=S)NCCC3=CCCCC3)cs2)n1
InChIInChI=1S/C18H21F3N6OS2/c1-11-9-14(18(19,20)21)27(26-11)17-23-13(10-30-17)15(28)24-25-16(29)22-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,24,28)(H2,22,25,29)
InChIKeyIMJVSGCABNLREG-UHFFFAOYSA-N
XLogP3.66
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.66
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-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (CID 3488620) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNC(=S)NCCC3=CCCCC3)cs2)n1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The InChIKey is IMJVSGCABNLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6OS2/c1-11-9-14(18(19,20)21)27(26-11)17-23-13(10-30-17)15(28)24-25-16(29)22-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,24,28)(H2,22,25,29).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea has a molecular weight of 458.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 3488620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).