N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

C26H29N3O3S2 — CID 19317021

IUPACN-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=S)Nc2ccccc2OC)c1
InChIInChI=1S/C26H29N3O3S2/c1-4-24(25(30)28-21-14-7-9-16-23(21)32-5-2)34-19-12-10-11-18(17-19)27-26(33)29-20-13-6-8-15-22(20)31-3/h6-17,24H,4-5H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyWYTSKTIGKOTZSZ-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.41
Rot. Bonds10

About N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (PubChem CID 19317021) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
PubChem CID19317021
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=S)Nc2ccccc2OC)c1
InChIInChI=1S/C26H29N3O3S2/c1-4-24(25(30)28-21-14-7-9-16-23(21)32-5-2)34-19-12-10-11-18(17-19)27-26(33)29-20-13-6-8-15-22(20)31-3/h6-17,24H,4-5H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyWYTSKTIGKOTZSZ-UHFFFAOYSA-N
XLogP6.41
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 19317033
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907748
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308381

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (CID 19317021) is N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=S)Nc2ccccc2OC)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The InChIKey is WYTSKTIGKOTZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-4-24(25(30)28-21-14-7-9-16-23(21)32-5-2)34-19-12-10-11-18(17-19)27-26(33)29-20-13-6-8-15-22(20)31-3/h6-17,24H,4-5H2,1-3H3,(H,28,30)(H2,27,29,33).
What are the key properties of N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide has a molecular weight of 495.67 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 19317021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).