N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C21H26N2O4S — CID 17142797

IUPACN-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCOCCOc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C21H26N2O4S/c1-4-25-11-12-26-18-9-6-8-17(14-18)22-21(28)23-20(24)16-7-5-10-19(13-16)27-15(2)3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,22,23,24,28)
InChIKeySVFSOLRTWWESSD-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.02
Rot. Bonds9

About N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142797) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142797
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCOCCOc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C21H26N2O4S/c1-4-25-11-12-26-18-9-6-8-17(14-18)22-21(28)23-20(24)16-7-5-10-19(13-16)27-15(2)3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,22,23,24,28)
InChIKeySVFSOLRTWWESSD-UHFFFAOYSA-N
XLogP4.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.02
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

3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142797) is N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CCOCCOc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is SVFSOLRTWWESSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-25-11-12-26-18-9-6-8-17(14-18)22-21(28)23-20(24)16-7-5-10-19(13-16)27-15(2)3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,22,23,24,28).
What are the key properties of N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).