N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide

C26H29N3O4S — CID 1172456

IUPACN-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H29N3O4S/c1-5-32-23-16-21(29-26(34)28-19-13-9-10-14-22(19)31-4)24(33-6-2)15-20(23)27-25(30)18-12-8-7-11-17(18)3/h7-16H,5-6H2,1-4H3,(H,27,30)(H2,28,29,34)
InChIKeyGJWWTIGSTCUHQU-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.86
Rot. Bonds9

About N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide

N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide (PubChem CID 1172456) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
PubChem CID1172456
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H29N3O4S/c1-5-32-23-16-21(29-26(34)28-19-13-9-10-14-22(19)31-4)24(33-6-2)15-20(23)27-25(30)18-12-8-7-11-17(18)3/h7-16H,5-6H2,1-4H3,(H,27,30)(H2,28,29,34)
InChIKeyGJWWTIGSTCUHQU-UHFFFAOYSA-N
XLogP5.86
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.86
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

Benzamide, N-(4-amino-2,5-diethoxyphenyl)-
CID 67108
Fast Blue RR
CID 93116
4-Benzoylamino-2,5-dimethoxyaniline
CID 80442
2',5'-Diethoxybenzanilide
CID 66700
N-(2-ethoxyphenyl)-2-phenylbenzamide
CID 976149
N-(2,5-dimethoxyphenyl)-4-ethoxybenzamide
CID 854771
N-(2,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 871808
N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]-2-chlorobenzamide
CID 2174562
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxy-phenyl]benzamide
CID 5272234
N-[2-ethoxy-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 9955646
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
CID 56969727
4-(Benzoylamino)-2,5-diethoxybenzenediazonium
CID 84962

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide (CID 1172456) is N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide is CCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C.
What is the InChIKey of N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The InChIKey is GJWWTIGSTCUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-32-23-16-21(29-26(34)28-19-13-9-10-14-22(19)31-4)24(33-6-2)15-20(23)27-25(30)18-12-8-7-11-17(18)3/h7-16H,5-6H2,1-4H3,(H,27,30)(H2,28,29,34).
What are the key properties of N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide?
N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide has a molecular weight of 479.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 1172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).