2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide

C27H29N3O4S — CID 17186895

IUPAC2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C27H29N3O4S/c1-3-30(21-12-6-5-7-13-21)26(32)23-15-8-9-16-24(23)28-27(35)29-25(31)20-11-10-14-22(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,28,29,31,35)
InChIKeyXPMOFXVRBAUCAN-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.90
Rot. Bonds10

About 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide

2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (PubChem CID 17186895) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
PubChem CID17186895
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C27H29N3O4S/c1-3-30(21-12-6-5-7-13-21)26(32)23-15-8-9-16-24(23)28-27(35)29-25(31)20-11-10-14-22(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,28,29,31,35)
InChIKeyXPMOFXVRBAUCAN-UHFFFAOYSA-N
XLogP4.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
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

2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
CID 17186901
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17186892
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (CID 17186895) is 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)c1.
What is the InChIKey of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The InChIKey is XPMOFXVRBAUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-30(21-12-6-5-7-13-21)26(32)23-15-8-9-16-24(23)28-27(35)29-25(31)20-11-10-14-22(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,28,29,31,35).
What are the key properties of 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).