N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide

C21H29N3OS — CID 54790408

IUPACN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C21H29N3OS/c22-15-7-16-24(17-14-19-10-5-2-6-11-19)21(26)23-20(25)13-12-18-8-3-1-4-9-18/h2,5-6,10-11,18H,1,3-4,7-9,12-14,16-17H2,(H,23,25,26)
InChIKeyCCNJJDQKTJBAKY-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.21
Rot. Bonds8

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

N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide (PubChem CID 54790408) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
PubChem CID54790408
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C21H29N3OS/c22-15-7-16-24(17-14-19-10-5-2-6-11-19)21(26)23-20(25)13-12-18-8-3-1-4-9-18/h2,5-6,10-11,18H,1,3-4,7-9,12-14,16-17H2,(H,23,25,26)
InChIKeyCCNJJDQKTJBAKY-UHFFFAOYSA-N
XLogP4.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
CID 43910831
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
N-benzyl-N-(2-cyanoethyl)-2-cyclopentylacetamide
CID 54786502
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
N-[2-[(2-cyanoacetyl)amino]phenyl]-3-cyclohexylpropanamide
CID 108922941
N-(2-aminoethyl)-2-cyclohexyl-N-(2-phenylethyl)acetamide
CID 120886160
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17093667
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 54790301

Frequently Asked Questions

What is the IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide (CID 54790408) is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide is N#CCCN(CCc1ccccc1)C(=S)NC(=O)CCC1CCCCC1.
What is the InChIKey of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide?
The InChIKey is CCNJJDQKTJBAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c22-15-7-16-24(17-14-19-10-5-2-6-11-19)21(26)23-20(25)13-12-18-8-3-1-4-9-18/h2,5-6,10-11,18H,1,3-4,7-9,12-14,16-17H2,(H,23,25,26).
What are the key properties of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide?
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide has a molecular weight of 371.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 54790408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).