1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea

C13H8Cl3N5S — CID 22308112

IUPAC1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea
SMILESN#Cc1c(Cl)nc(NN(C(N)=S)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl3N5S/c14-9-8(6-17)11(16)19-12(10(9)15)20-21(13(18)22)7-4-2-1-3-5-7/h1-5H,(H2,18,22)(H,19,20)
InChIKeyOGSNKSINNALURM-UHFFFAOYSA-N
MW372.67 g/mol
LogP3.99
Rot. Bonds3

About 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea

1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea (PubChem CID 22308112) has the molecular formula C13H8Cl3N5S and a molecular weight of 372.67 g/mol. Its IUPAC name is 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea.

Molecular Properties

Compound Name1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea
PubChem CID22308112
Molecular FormulaC13H8Cl3N5S
Molecular Weight372.67 g/mol
Exact Mass370.96
IUPAC Name1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea
SMILESN#Cc1c(Cl)nc(NN(C(N)=S)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl3N5S/c14-9-8(6-17)11(16)19-12(10(9)15)20-21(13(18)22)7-4-2-1-3-5-7/h1-5H,(H2,18,22)(H,19,20)
InChIKeyOGSNKSINNALURM-UHFFFAOYSA-N
XLogP3.99
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea
CID 22307832
2-anilino-3,5,6-trichloropyridine-4-carbonitrile
CID 13057542
methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate
CID 3555703
2,4,5-trichloro-6-[4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 21234722
2,4,5-trichloro-6-[(2Z)-2-[(2-formylphenyl)methylidene]hydrazinyl]pyridine-3-carbonitrile
CID 6252079
2,4,6-trichloropyridine-3,5-dicarbonitrile
CID 15206362
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
CID 21412665
2-azido-4,5-dichloro-6-(2-hydroxyanilino)pyridine-3-carbonitrile
CID 21233910
2-chloro-4-(methylamino)quinoline-3-carbonitrile
CID 10608831
(5-cyano-2,6-diphenylpyrimidin-4-yl)urea
CID 14983641
4-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-6-chloro-5-cyanopyridine-2-carboxamide
CID 87205338
4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 3310838

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea?
The IUPAC name of 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea (CID 22308112) is 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea.
What is the SMILES notation for 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea?
The canonical SMILES for 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea is N#Cc1c(Cl)nc(NN(C(N)=S)c2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea?
The InChIKey is OGSNKSINNALURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N5S/c14-9-8(6-17)11(16)19-12(10(9)15)20-21(13(18)22)7-4-2-1-3-5-7/h1-5H,(H2,18,22)(H,19,20).
What are the key properties of 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea?
1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea has a molecular weight of 372.67 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[(3,4,6-trichloro-5-cyano-2-pyridinyl)amino]thiourea is sourced from PubChem (CID 22308112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).