(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate

C22H25N3S2 — CID 53234129

IUPAC(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate
SMILESN#CC(CCSC(=S)N1CCCNCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N3S2/c23-18-22(19-8-3-1-4-9-19,20-10-5-2-6-11-20)12-17-27-21(26)25-15-7-13-24-14-16-25/h1-6,8-11,24H,7,12-17H2
InChIKeySAMYHZNFDJWVST-UHFFFAOYSA-N
MW395.60 g/mol
LogP4.20
Rot. Bonds5

About (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate

(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate (PubChem CID 53234129) has the molecular formula C22H25N3S2 and a molecular weight of 395.60 g/mol. Its IUPAC name is (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate.

Molecular Properties

Compound Name(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate
PubChem CID53234129
Molecular FormulaC22H25N3S2
Molecular Weight395.60 g/mol
Exact Mass395.15
IUPAC Name(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate
SMILESN#CC(CCSC(=S)N1CCCNCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N3S2/c23-18-22(19-8-3-1-4-9-19,20-10-5-2-6-11-20)12-17-27-21(26)25-15-7-13-24-14-16-25/h1-6,8-11,24H,7,12-17H2
InChIKeySAMYHZNFDJWVST-UHFFFAOYSA-N
XLogP4.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 54.20
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

[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
CID 102081863
3,3-diphenylbutyl piperidine-1-carbodithioate
CID 91216742
(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate
CID 91538630
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119415836
5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
CID 59423880
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate
CID 60515980
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate?
The IUPAC name of (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate (CID 53234129) is (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate.
What is the SMILES notation for (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate?
The canonical SMILES for (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate is N#CC(CCSC(=S)N1CCCNCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate?
The InChIKey is SAMYHZNFDJWVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S2/c23-18-22(19-8-3-1-4-9-19,20-10-5-2-6-11-20)12-17-27-21(26)25-15-7-13-24-14-16-25/h1-6,8-11,24H,7,12-17H2.
What are the key properties of (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate?
(3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate has a molecular weight of 395.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3,3-diphenylpropyl) 1,4-diazepane-1-carbodithioate is sourced from PubChem (CID 53234129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).