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

C14H11Cl2F3N4S — CID 2426231

IUPAC1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N4S/c1-7-9(15)3-2-4-11(7)21-13(24)23-22-12-10(16)5-8(6-20-12)14(17,18)19/h2-6H,1H3,(H,20,22)(H2,21,23,24)
InChIKeyHKKJZAZBBRQYEK-UHFFFAOYSA-N
MW395.24 g/mol
LogP5.03
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (PubChem CID 2426231) has the molecular formula C14H11Cl2F3N4S and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
PubChem CID2426231
Molecular FormulaC14H11Cl2F3N4S
Molecular Weight395.24 g/mol
Exact Mass394.00
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N4S/c1-7-9(15)3-2-4-11(7)21-13(24)23-22-12-10(16)5-8(6-20-12)14(17,18)19/h2-6H,1H3,(H,20,22)(H2,21,23,24)
InChIKeyHKKJZAZBBRQYEK-UHFFFAOYSA-N
XLogP5.03
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.24
LogP ≤ 55.03
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-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (CID 2426231) is 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is Cc1c(Cl)cccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The InChIKey is HKKJZAZBBRQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4S/c1-7-9(15)3-2-4-11(7)21-13(24)23-22-12-10(16)5-8(6-20-12)14(17,18)19/h2-6H,1H3,(H,20,22)(H2,21,23,24).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea has a molecular weight of 395.24 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is sourced from PubChem (CID 2426231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).