N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C27H27N3O2S — CID 54790667

IUPACN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H27N3O2S/c28-17-8-18-30(19-15-22-9-3-1-4-10-22)27(33)29-26(31)24-13-7-14-25(21-24)32-20-16-23-11-5-2-6-12-23/h1-7,9-14,21H,8,15-16,18-20H2,(H,29,31,33)
InChIKeyQJXIUTAQQKDTDB-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.78
Rot. Bonds10

About N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 54790667) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID54790667
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H27N3O2S/c28-17-8-18-30(19-15-22-9-3-1-4-10-22)27(33)29-26(31)24-13-7-14-25(21-24)32-20-16-23-11-5-2-6-12-23/h1-7,9-14,21H,8,15-16,18-20H2,(H,29,31,33)
InChIKeyQJXIUTAQQKDTDB-UHFFFAOYSA-N
XLogP4.78
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 54790668
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
3-butoxy-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790506
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886

Frequently Asked Questions

What is the IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 54790667) is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is N#CCCN(CCc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is QJXIUTAQQKDTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c28-17-8-18-30(19-15-22-9-3-1-4-10-22)27(33)29-26(31)24-13-7-14-25(21-24)32-20-16-23-11-5-2-6-12-23/h1-7,9-14,21H,8,15-16,18-20H2,(H,29,31,33).
What are the key properties of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 457.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 54790667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).