N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide

C18H14N4S2 — CID 15592021

IUPACN-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(NC(=S)c2ccccn2)cc1)c1ccccn1
InChIInChI=1S/C18H14N4S2/c23-17(15-5-1-3-11-19-15)21-13-7-9-14(10-8-13)22-18(24)16-6-2-4-12-20-16/h1-12H,(H,21,23)(H,22,24)
InChIKeyCSLKYFHDESTALX-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.05
Rot. Bonds4

About N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide

N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide (PubChem CID 15592021) has the molecular formula C18H14N4S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
PubChem CID15592021
Molecular FormulaC18H14N4S2
Molecular Weight350.47 g/mol
Exact Mass350.07
IUPAC NameN-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(NC(=S)c2ccccn2)cc1)c1ccccn1
InChIInChI=1S/C18H14N4S2/c23-17(15-5-1-3-11-19-15)21-13-7-9-14(10-8-13)22-18(24)16-6-2-4-12-20-16/h1-12H,(H,21,23)(H,22,24)
InChIKeyCSLKYFHDESTALX-UHFFFAOYSA-N
XLogP4.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)pyridine-2-carbothioamide
CID 14510216
N-(4-methylsulfanylphenyl)pyridine-2-carbothioamide
CID 14510213
N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
CID 14510237
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
CID 154643122
N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
CID 164738405
N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
CID 14510226
N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
CID 164738417
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
CID 802864
1-pyridin-2-ylethanethione
CID 89010255
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
CID 14510247

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide (CID 15592021) is N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide is S=C(Nc1ccc(NC(=S)c2ccccn2)cc1)c1ccccn1.
What is the InChIKey of N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide?
The InChIKey is CSLKYFHDESTALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S2/c23-17(15-5-1-3-11-19-15)21-13-7-9-14(10-8-13)22-18(24)16-6-2-4-12-20-16/h1-12H,(H,21,23)(H,22,24).
What are the key properties of N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide?
N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide has a molecular weight of 350.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 15592021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).