1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C14H20F3N5OS — CID 55350216

IUPAC1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5OS/c1-9-4-2-3-5-10(9)18-13(24)20-19-12(23)8-22-7-6-11(21-22)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H2,18,20,24)
InChIKeyKAVPKRRYGXOELF-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.98
Rot. Bonds3

About 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 55350216) has the molecular formula C14H20F3N5OS and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID55350216
Molecular FormulaC14H20F3N5OS
Molecular Weight363.41 g/mol
Exact Mass363.13
IUPAC Name1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5OS/c1-9-4-2-3-5-10(9)18-13(24)20-19-12(23)8-22-7-6-11(21-22)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H2,18,20,24)
InChIKeyKAVPKRRYGXOELF-UHFFFAOYSA-N
XLogP1.98
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]hydrazinecarbothioamide
CID 1231820
N-[(Z)-(2-methylcyclohexylidene)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6219663
N-(2-methylcyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 47005565
N-[(2-methylcyclohexylidene)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4855844
N-[(E)-(2-methylcyclohexylidene)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6389128
N-[[(2R)-2-methylcyclohexylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8119210
N-[[(2S)-2-methylcyclohexylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8119211
N-(4-methylcyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 47005590
N-(3-methylcyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 47162806
N-[(1S,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 93823173
N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 93823174
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 93823175

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 55350216) is 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is CC1CCCCC1NC(=S)NNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is KAVPKRRYGXOELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5OS/c1-9-4-2-3-5-10(9)18-13(24)20-19-12(23)8-22-7-6-11(21-22)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H2,18,20,24).
What are the key properties of 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 363.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 55350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).