N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

C23H22ClN3O2S2 — CID 19316669

IUPACN-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O2S2/c1-15-6-8-16(9-7-15)26-23(30)27-17-4-3-5-19(12-17)31-14-22(28)25-18-10-11-21(29-2)20(24)13-18/h3-13H,14H2,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyBPQKHMDALLQTAN-UHFFFAOYSA-N
MW472.04 g/mol
LogP6.20
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19316669) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19316669
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O2S2/c1-15-6-8-16(9-7-15)26-23(30)27-17-4-3-5-19(12-17)31-14-22(28)25-18-10-11-21(29-2)20(24)13-18/h3-13H,14H2,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyBPQKHMDALLQTAN-UHFFFAOYSA-N
XLogP6.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 56.20
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-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
CID 19316658
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19316673
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19316669) is N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is COc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is BPQKHMDALLQTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c1-15-6-8-16(9-7-15)26-23(30)27-17-4-3-5-19(12-17)31-14-22(28)25-18-10-11-21(29-2)20(24)13-18/h3-13H,14H2,1-2H3,(H,25,28)(H2,26,27,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 472.04 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).