N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide

C23H29N3O4S — CID 17197307

IUPACN-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-3-5-12-24-21(27)17-8-6-10-19(15-17)25-23(31)26-22(28)18-9-7-11-20(16-18)30-14-13-29-4-2/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyPNSOIZMQCVSWJL-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.76
Rot. Bonds11

About N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide

N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17197307) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17197307
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-3-5-12-24-21(27)17-8-6-10-19(15-17)25-23(31)26-22(28)18-9-7-11-20(16-18)30-14-13-29-4-2/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyPNSOIZMQCVSWJL-UHFFFAOYSA-N
XLogP3.76
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
3-[[3-(2-ethoxyethoxy)benzoyl]amino]-N-(3-methoxypropyl)benzamide
CID 26160383
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-butyl-3-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54834312
3-(2-ethoxyethoxy)-N-hexadecylbenzamide
CID 17139521
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17197307) is N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)c1.
What is the InChIKey of N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is PNSOIZMQCVSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-3-5-12-24-21(27)17-8-6-10-19(15-17)25-23(31)26-22(28)18-9-7-11-20(16-18)30-14-13-29-4-2/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17197307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).