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

C23H29N3O5S — CID 17148501

IUPAC2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)c1
InChIInChI=1S/C23H29N3O5S/c1-3-30-14-15-31-18-9-6-8-17(16-18)21(27)26-23(32)25-20-11-5-4-10-19(20)22(28)24-12-7-13-29-2/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,24,28)(H2,25,26,27,32)
InChIKeyNLJPEBZODFLHQE-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.99
Rot. Bonds12

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

2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 17148501) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
PubChem CID17148501
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)c1
InChIInChI=1S/C23H29N3O5S/c1-3-30-14-15-31-18-9-6-8-17(16-18)21(27)26-23(32)25-20-11-5-4-10-19(20)22(28)24-12-7-13-29-2/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,24,28)(H2,25,26,27,32)
InChIKeyNLJPEBZODFLHQE-UHFFFAOYSA-N
XLogP2.99
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
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-(2-ethoxyethoxy)benzoyl]amino]-N-(3-methoxypropyl)benzamide
CID 26160383
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide (CID 17148501) is 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)c1.
What is the InChIKey of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The InChIKey is NLJPEBZODFLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-30-14-15-31-18-9-6-8-17(16-18)21(27)26-23(32)25-20-11-5-4-10-19(20)22(28)24-12-7-13-29-2/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,24,28)(H2,25,26,27,32).
What are the key properties of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 459.57 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17148501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).