1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea

C14H12ClF3N4S — CID 2420694

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H12ClF3N4S/c1-8-3-2-4-10(5-8)20-13(23)22-21-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,21)(H2,20,22,23)
InChIKeyGZNHAIBGFYBYOK-UHFFFAOYSA-N
MW360.79 g/mol
LogP4.38
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea (PubChem CID 2420694) has the molecular formula C14H12ClF3N4S and a molecular weight of 360.79 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea
PubChem CID2420694
Molecular FormulaC14H12ClF3N4S
Molecular Weight360.79 g/mol
Exact Mass360.04
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H12ClF3N4S/c1-8-3-2-4-10(5-8)20-13(23)22-21-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,21)(H2,20,22,23)
InChIKeyGZNHAIBGFYBYOK-UHFFFAOYSA-N
XLogP4.38
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea (CID 2420694) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is GZNHAIBGFYBYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4S/c1-8-3-2-4-10(5-8)20-13(23)22-21-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,21)(H2,20,22,23).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 360.79 g/mol, XLogP of 4.38, 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 2420694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).