N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

C26H29N3O4S2 — CID 19317007

IUPACN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C26H29N3O4S2/c1-5-24(25(30)28-21-14-13-18(31-2)16-23(21)33-4)35-19-10-8-9-17(15-19)27-26(34)29-20-11-6-7-12-22(20)32-3/h6-16,24H,5H2,1-4H3,(H,28,30)(H2,27,29,34)
InChIKeyCWPWNFVPMMSCSN-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.03
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (PubChem CID 19317007) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
PubChem CID19317007
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C26H29N3O4S2/c1-5-24(25(30)28-21-14-13-18(31-2)16-23(21)33-4)35-19-10-8-9-17(15-19)27-26(34)29-20-11-6-7-12-22(20)32-3/h6-16,24H,5H2,1-4H3,(H,28,30)(H2,27,29,34)
InChIKeyCWPWNFVPMMSCSN-UHFFFAOYSA-N
XLogP6.03
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 19317033
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
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-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
CID 19317300
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307795

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (CID 19317007) is N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The InChIKey is CWPWNFVPMMSCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-5-24(25(30)28-21-14-13-18(31-2)16-23(21)33-4)35-19-10-8-9-17(15-19)27-26(34)29-20-11-6-7-12-22(20)32-3/h6-16,24H,5H2,1-4H3,(H,28,30)(H2,27,29,34).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide has a molecular weight of 511.67 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 19317007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).