N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C24H24ClN3O2S2 — CID 19316839

IUPACN-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C24H24ClN3O2S2/c1-15-11-12-17(25)13-21(15)27-23(29)16(2)32-19-8-6-7-18(14-19)26-24(31)28-20-9-4-5-10-22(20)30-3/h4-14,16H,1-3H3,(H,27,29)(H2,26,28,31)
InChIKeyWZWUTGXNEQLNTD-UHFFFAOYSA-N
MW486.06 g/mol
LogP6.59
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316839) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316839
Molecular FormulaC24H24ClN3O2S2
Molecular Weight486.06 g/mol
Exact Mass485.10
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C24H24ClN3O2S2/c1-15-11-12-17(25)13-21(15)27-23(29)16(2)32-19-8-6-7-18(14-19)26-24(31)28-20-9-4-5-10-22(20)30-3/h4-14,16H,1-3H3,(H,27,29)(H2,26,28,31)
InChIKeyWZWUTGXNEQLNTD-UHFFFAOYSA-N
XLogP6.59
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.59
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-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19318143
N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309063
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316839) is N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is COc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is WZWUTGXNEQLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-15-11-12-17(25)13-21(15)27-23(29)16(2)32-19-8-6-7-18(14-19)26-24(31)28-20-9-4-5-10-22(20)30-3/h4-14,16H,1-3H3,(H,27,29)(H2,26,28,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 486.06 g/mol, XLogP of 6.59, 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-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).