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

C13H10ClF3N4S — CID 2426236

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h1-7H,(H,18,20)(H2,19,21,22)
InChIKeyUTDHUFHCAIRSMC-UHFFFAOYSA-N
MW346.77 g/mol
LogP4.07
Rot. Bonds3

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

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea (PubChem CID 2426236) has the molecular formula C13H10ClF3N4S and a molecular weight of 346.77 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea
PubChem CID2426236
Molecular FormulaC13H10ClF3N4S
Molecular Weight346.77 g/mol
Exact Mass346.03
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h1-7H,(H,18,20)(H2,19,21,22)
InChIKeyUTDHUFHCAIRSMC-UHFFFAOYSA-N
XLogP4.07
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.07
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-phenylthiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea (CID 2426236) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea 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-phenylthiourea?
The InChIKey is UTDHUFHCAIRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4S/c14-10-6-8(13(15,16)17)7-18-11(10)20-21-12(22)19-9-4-2-1-3-5-9/h1-7H,(H,18,20)(H2,19,21,22).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-phenylthiourea has a molecular weight of 346.77 g/mol, XLogP of 4.07, 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-phenylthiourea is sourced from PubChem (CID 2426236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).