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

C13H16ClF3N4S — CID 3571319

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,18,20)(H2,19,21,22)
InChIKeyOOMHHBSZBUOERL-UHFFFAOYSA-N
MW352.81 g/mol
LogP3.88
Rot. Bonds3

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

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea (PubChem CID 3571319) has the molecular formula C13H16ClF3N4S and a molecular weight of 352.81 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea
PubChem CID3571319
Molecular FormulaC13H16ClF3N4S
Molecular Weight352.81 g/mol
Exact Mass352.07
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,18,20)(H2,19,21,22)
InChIKeyOOMHHBSZBUOERL-UHFFFAOYSA-N
XLogP3.88
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 53.88
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-cyclohexylthiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea (CID 3571319) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea is FC(F)(F)c1cnc(NNC(=S)NC2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea?
The InChIKey is OOMHHBSZBUOERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,18,20)(H2,19,21,22).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclohexylthiourea has a molecular weight of 352.81 g/mol, XLogP of 3.88, 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-cyclohexylthiourea is sourced from PubChem (CID 3571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).