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

C25H27N3O2S2 — CID 19316847

IUPACN-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C25H27N3O2S2/c1-16-12-13-17(2)22(14-16)27-24(29)18(3)32-20-9-7-8-19(15-20)26-25(31)28-21-10-5-6-11-23(21)30-4/h5-15,18H,1-4H3,(H,27,29)(H2,26,28,31)
InChIKeyINOPTLMMLUJHDA-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.24
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316847) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316847
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C25H27N3O2S2/c1-16-12-13-17(2)22(14-16)27-24(29)18(3)32-20-9-7-8-19(15-20)26-25(31)28-21-10-5-6-11-23(21)30-4/h5-15,18H,1-4H3,(H,27,29)(H2,26,28,31)
InChIKeyINOPTLMMLUJHDA-UHFFFAOYSA-N
XLogP6.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.24
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-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19318143
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316847) is N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is COc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is INOPTLMMLUJHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-16-12-13-17(2)22(14-16)27-24(29)18(3)32-20-9-7-8-19(15-20)26-25(31)28-21-10-5-6-11-23(21)30-4/h5-15,18H,1-4H3,(H,27,29)(H2,26,28,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 465.64 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).