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

C13H9Cl2F3N4S — CID 2370102

IUPAC1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2F3N4S/c14-8-3-1-2-4-10(8)20-12(23)22-21-11-9(15)5-7(6-19-11)13(16,17)18/h1-6H,(H,19,21)(H2,20,22,23)
InChIKeyKXLWGISGAYOVMY-UHFFFAOYSA-N
MW381.21 g/mol
LogP4.72
Rot. Bonds3

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

1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (PubChem CID 2370102) has the molecular formula C13H9Cl2F3N4S and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
PubChem CID2370102
Molecular FormulaC13H9Cl2F3N4S
Molecular Weight381.21 g/mol
Exact Mass379.99
IUPAC Name1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2F3N4S/c14-8-3-1-2-4-10(8)20-12(23)22-21-11-9(15)5-7(6-19-11)13(16,17)18/h1-6H,(H,19,21)(H2,20,22,23)
InChIKeyKXLWGISGAYOVMY-UHFFFAOYSA-N
XLogP4.72
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 54.72
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-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (CID 2370102) is 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
The InChIKey is KXLWGISGAYOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N4S/c14-8-3-1-2-4-10(8)20-12(23)22-21-11-9(15)5-7(6-19-11)13(16,17)18/h1-6H,(H,19,21)(H2,20,22,23).
What are the key properties of 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?
1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea has a molecular weight of 381.21 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is sourced from PubChem (CID 2370102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).