N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C26H21ClN4OS2 — CID 19712703

IUPACN-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc(Cl)cn1)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H21ClN4OS2/c27-19-11-16-23(28-17-19)31-25(32)24(18-7-3-1-4-8-18)34-22-14-12-21(13-15-22)30-26(33)29-20-9-5-2-6-10-20/h1-17,24H,(H,28,31,32)(H2,29,30,33)
InChIKeyRIJZJPXBTWZMFF-UHFFFAOYSA-N
MW505.07 g/mol
LogP7.02
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712703) has the molecular formula C26H21ClN4OS2 and a molecular weight of 505.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712703
Molecular FormulaC26H21ClN4OS2
Molecular Weight505.07 g/mol
Exact Mass504.08
IUPAC NameN-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc(Cl)cn1)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H21ClN4OS2/c27-19-11-16-23(28-17-19)31-25(32)24(18-7-3-1-4-8-18)34-22-14-12-21(13-15-22)30-26(33)29-20-9-5-2-6-10-20/h1-17,24H,(H,28,31,32)(H2,29,30,33)
InChIKeyRIJZJPXBTWZMFF-UHFFFAOYSA-N
XLogP7.02
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.07
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 23098794
2-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-N-(5-chloro-2-pyridinyl)acetamide;hydrochloride
CID 50899014
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857
2-(4-chlorophenyl)-N-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 50898897
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713841
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714981
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713784
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
CID 23098793
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299242
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712703) is N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(Nc1ccc(Cl)cn1)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is RIJZJPXBTWZMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS2/c27-19-11-16-23(28-17-19)31-25(32)24(18-7-3-1-4-8-18)34-22-14-12-21(13-15-22)30-26(33)29-20-9-5-2-6-10-20/h1-17,24H,(H,28,31,32)(H2,29,30,33).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 505.07 g/mol, XLogP of 7.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).