1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C18H19F3N6OS — CID 19446013

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C18H19F3N6OS/c1-13-4-2-3-5-14(13)9-26-7-6-16(25-26)24-17(29)23-15-8-22-27(10-15)12-28-11-18(19,20)21/h2-8,10H,9,11-12H2,1H3,(H2,23,24,25,29)
InChIKeyTWCDVLVHVXJQNS-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.78
Rot. Bonds7

About 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19446013) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19446013
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C18H19F3N6OS/c1-13-4-2-3-5-14(13)9-26-7-6-16(25-26)24-17(29)23-15-8-22-27(10-15)12-28-11-18(19,20)21/h2-8,10H,9,11-12H2,1H3,(H2,23,24,25,29)
InChIKeyTWCDVLVHVXJQNS-UHFFFAOYSA-N
XLogP3.78
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445996
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19446013) is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is Cc1ccccc1Cn1ccc(NC(=S)Nc2cnn(COCC(F)(F)F)c2)n1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is TWCDVLVHVXJQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-13-4-2-3-5-14(13)9-26-7-6-16(25-26)24-17(29)23-15-8-22-27(10-15)12-28-11-18(19,20)21/h2-8,10H,9,11-12H2,1H3,(H2,23,24,25,29).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 424.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19446013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).