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

C24H24ClN3OS2 — CID 19316550

IUPACN-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1
InChIInChI=1S/C24H24ClN3OS2/c1-15-7-10-18(11-8-15)27-24(30)28-19-5-4-6-21(13-19)31-17(3)23(29)26-20-12-9-16(2)22(25)14-20/h4-14,17H,1-3H3,(H,26,29)(H2,27,28,30)
InChIKeyXNXHFEQWQKIHRZ-UHFFFAOYSA-N
MW470.06 g/mol
LogP6.89
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316550) has the molecular formula C24H24ClN3OS2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316550
Molecular FormulaC24H24ClN3OS2
Molecular Weight470.06 g/mol
Exact Mass469.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1
InChIInChI=1S/C24H24ClN3OS2/c1-15-7-10-18(11-8-15)27-24(30)28-19-5-4-6-21(13-19)31-17(3)23(29)26-20-12-9-16(2)22(25)14-20/h4-14,17H,1-3H3,(H,26,29)(H2,27,28,30)
InChIKeyXNXHFEQWQKIHRZ-UHFFFAOYSA-N
XLogP6.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.89
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-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
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
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316550) is N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is XNXHFEQWQKIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3OS2/c1-15-7-10-18(11-8-15)27-24(30)28-19-5-4-6-21(13-19)31-17(3)23(29)26-20-12-9-16(2)22(25)14-20/h4-14,17H,1-3H3,(H,26,29)(H2,27,28,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 470.06 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).