N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide

C26H29N3O3S — CID 1172457

IUPACN-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide
SMILESCCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1cccc(C)c1
InChIInChI=1S/C26H29N3O3S/c1-4-31-23-16-22(29-26(33)27-17-19-11-7-6-8-12-19)24(32-5-2)15-21(23)28-25(30)20-13-9-10-18(3)14-20/h6-16H,4-5,17H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyJPHWIFKTQUPUDO-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.53
Rot. Bonds9

About N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide

N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide (PubChem CID 1172457) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide
PubChem CID1172457
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide
SMILESCCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1cccc(C)c1
InChIInChI=1S/C26H29N3O3S/c1-4-31-23-16-22(29-26(33)27-17-19-11-7-6-8-12-19)24(32-5-2)15-21(23)28-25(30)20-13-9-10-18(3)14-20/h6-16H,4-5,17H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyJPHWIFKTQUPUDO-UHFFFAOYSA-N
XLogP5.53
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.53
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-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090
N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
N-(4-benzamido-2,5-diethoxyphenyl)-2-methylbenzamide
CID 1051986
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
N-benzyl-2-[(3-ethoxybenzoyl)amino]benzamide
CID 4957453
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
1-N-benzyl-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109046739
N-[3-(benzylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 28638874
6-N-(2-ethoxyphenyl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097471

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide (CID 1172457) is N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide is CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide?
The InChIKey is JPHWIFKTQUPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-31-23-16-22(29-26(33)27-17-19-11-7-6-8-12-19)24(32-5-2)15-21(23)28-25(30)20-13-9-10-18(3)14-20/h6-16H,4-5,17H2,1-3H3,(H,28,30)(H2,27,29,33).
What are the key properties of N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide?
N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide has a molecular weight of 463.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide is sourced from PubChem (CID 1172457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).