1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea

C15H14ClF3N4S — CID 2426343

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14ClF3N4S/c1-8-4-3-5-9(2)12(8)21-14(24)23-22-13-11(16)6-10(7-20-13)15(17,18)19/h3-7H,1-2H3,(H,20,22)(H2,21,23,24)
InChIKeyXLOVQUILYISEHV-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.68
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 2426343) has the molecular formula C15H14ClF3N4S and a molecular weight of 374.82 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea
PubChem CID2426343
Molecular FormulaC15H14ClF3N4S
Molecular Weight374.82 g/mol
Exact Mass374.06
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14ClF3N4S/c1-8-4-3-5-9(2)12(8)21-14(24)23-22-13-11(16)6-10(7-20-13)15(17,18)19/h3-7H,1-2H3,(H,20,22)(H2,21,23,24)
InChIKeyXLOVQUILYISEHV-UHFFFAOYSA-N
XLogP4.68
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-Chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]thiourea
CID 2370102
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(3-methylphenyl)thiourea
CID 2420694
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 2420696
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-phenylthiourea
CID 2426236
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(4-methylphenyl)thiourea
CID 2426240
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(2-methylphenyl)thiourea
CID 2426323
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(2,4-difluorophenyl)thiourea
CID 2426360
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-pyridin-3-ylthiourea
CID 2476054
1-(3-Chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]thiourea
CID 2426231
1-(4-Chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
CID 2426234
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-fluorophenyl)thiourea
CID 2426361
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea
CID 8896039

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea (CID 2426343) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is XLOVQUILYISEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4S/c1-8-4-3-5-9(2)12(8)21-14(24)23-22-13-11(16)6-10(7-20-13)15(17,18)19/h3-7H,1-2H3,(H,20,22)(H2,21,23,24).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 374.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 2426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).