N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C25H27N3OS2 — CID 19316560

IUPACN-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)c2)cc1
InChIInChI=1S/C25H27N3OS2/c1-16-8-11-20(12-9-16)27-25(30)28-21-6-5-7-23(15-21)31-19(4)24(29)26-22-13-10-17(2)18(3)14-22/h5-15,19H,1-4H3,(H,26,29)(H2,27,28,30)
InChIKeyKLSKXFKYDNRCOZ-UHFFFAOYSA-N
MW449.65 g/mol
LogP6.54
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316560) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316560
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)c2)cc1
InChIInChI=1S/C25H27N3OS2/c1-16-8-11-20(12-9-16)27-25(30)28-21-6-5-7-23(15-21)31-19(4)24(29)26-22-13-10-17(2)18(3)14-22/h5-15,19H,1-4H3,(H,26,29)(H2,27,28,30)
InChIKeyKLSKXFKYDNRCOZ-UHFFFAOYSA-N
XLogP6.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.54
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-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316560) is N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)c2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is KLSKXFKYDNRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-16-8-11-20(12-9-16)27-25(30)28-21-6-5-7-23(15-21)31-19(4)24(29)26-22-13-10-17(2)18(3)14-22/h5-15,19H,1-4H3,(H,26,29)(H2,27,28,30).
What are the key properties of N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 449.65 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).