2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide

C25H26N4O4S2 — CID 19317020

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C25H26N4O4S2/c1-4-23(24(30)27-21-15-18(29(31)32)13-12-16(21)2)35-19-9-7-8-17(14-19)26-25(34)28-20-10-5-6-11-22(20)33-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H2,26,28,34)
InChIKeyNYJJSXMBZQMSFI-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.23
Rot. Bonds9

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide (PubChem CID 19317020) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
PubChem CID19317020
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C25H26N4O4S2/c1-4-23(24(30)27-21-15-18(29(31)32)13-12-16(21)2)35-19-9-7-8-17(14-19)26-25(34)28-20-10-5-6-11-22(20)33-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H2,26,28,34)
InChIKeyNYJJSXMBZQMSFI-UHFFFAOYSA-N
XLogP6.23
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
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
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315580
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799
3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide (CID 19317020) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide?
The InChIKey is NYJJSXMBZQMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-4-23(24(30)27-21-15-18(29(31)32)13-12-16(21)2)35-19-9-7-8-17(14-19)26-25(34)28-20-10-5-6-11-22(20)33-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H2,26,28,34).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide has a molecular weight of 510.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 19317020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).