2-cyanopropan-2-yl N,N-diphenylcarbamodithioate

C17H16N2S2 — CID 102195162

IUPAC2-cyanopropan-2-yl N,N-diphenylcarbamodithioate
SMILESCC(C)(C#N)SC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2S2/c1-17(2,13-18)21-16(20)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,1-2H3
InChIKeyJZYMFSDPHQWOAL-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.14
Rot. Bonds3

About 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate

2-cyanopropan-2-yl N,N-diphenylcarbamodithioate (PubChem CID 102195162) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate.

Molecular Properties

Compound Name2-cyanopropan-2-yl N,N-diphenylcarbamodithioate
PubChem CID102195162
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name2-cyanopropan-2-yl N,N-diphenylcarbamodithioate
SMILESCC(C)(C#N)SC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2S2/c1-17(2,13-18)21-16(20)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,1-2H3
InChIKeyJZYMFSDPHQWOAL-UHFFFAOYSA-N
XLogP5.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-hydroxy-N-phenylcarbamodithioate
CID 134883426
potassium N,N-diphenylcarbamodithioate
CID 23672385
methyl N-phenyl-N-propan-2-ylcarbamodithioate
CID 71384710
sodium N,N-diphenylcarbamothioate
CID 142702473
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
phenyl N-(cyanomethyl)-N-phenylcarbamodithioate
CID 175069837
2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
CID 58759112
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate
CID 155443343
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate?
The IUPAC name of 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate (CID 102195162) is 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate.
What is the SMILES notation for 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate?
The canonical SMILES for 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate is CC(C)(C#N)SC(=S)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate?
The InChIKey is JZYMFSDPHQWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-17(2,13-18)21-16(20)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,1-2H3.
What are the key properties of 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate?
2-cyanopropan-2-yl N,N-diphenylcarbamodithioate has a molecular weight of 312.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl N,N-diphenylcarbamodithioate is sourced from PubChem (CID 102195162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).