4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide

C20H23N3O4S — CID 17113056

IUPAC4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-26-11-12-27-17-9-7-15(8-10-17)18(24)21-20(28)23-22-19(25)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyDMVLRTGJTVTPOU-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.36
Rot. Bonds7

About 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide

4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17113056) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID17113056
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-26-11-12-27-17-9-7-15(8-10-17)18(24)21-20(28)23-22-19(25)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyDMVLRTGJTVTPOU-UHFFFAOYSA-N
XLogP2.36
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N'-[4-(2-methoxyethoxy)benzoyl]-3-methylbenzohydrazide
CID 17353579
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N'-(4-heptoxybenzoyl)-3-methylbenzohydrazide
CID 4950738
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide (CID 17113056) is 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is DMVLRTGJTVTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-26-11-12-27-17-9-7-15(8-10-17)18(24)21-20(28)23-22-19(25)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17113056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).