N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C24H25N3OS2 — CID 19316271

IUPACN-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C24H25N3OS2/c1-16-12-13-17(2)22(14-16)27-23(28)18(3)30-21-11-7-10-20(15-21)26-24(29)25-19-8-5-4-6-9-19/h4-15,18H,1-3H3,(H,27,28)(H2,25,26,29)
InChIKeyOGXUXFLWYFQCPU-UHFFFAOYSA-N
MW435.62 g/mol
LogP6.23
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19316271) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19316271
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C24H25N3OS2/c1-16-12-13-17(2)22(14-16)27-23(28)18(3)30-21-11-7-10-20(15-21)26-24(29)25-19-8-5-4-6-9-19/h4-15,18H,1-3H3,(H,27,28)(H2,25,26,29)
InChIKeyOGXUXFLWYFQCPU-UHFFFAOYSA-N
XLogP6.23
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 18902390

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19316271) is N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is Cc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is OGXUXFLWYFQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS2/c1-16-12-13-17(2)22(14-16)27-23(28)18(3)30-21-11-7-10-20(15-21)26-24(29)25-19-8-5-4-6-9-19/h4-15,18H,1-3H3,(H,27,28)(H2,25,26,29).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 435.62 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).