methyl N-hexyl-N-phenylcarbamodithioate

C14H21NS2 — CID 134989189

IUPACmethyl N-hexyl-N-phenylcarbamodithioate
SMILESCCCCCCN(C(=S)SC)c1ccccc1
InChIInChI=1S/C14H21NS2/c1-3-4-5-9-12-15(14(16)17-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3
InChIKeyTYVPYYPAIVNKEN-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.72
Rot. Bonds6

About methyl N-hexyl-N-phenylcarbamodithioate

methyl N-hexyl-N-phenylcarbamodithioate (PubChem CID 134989189) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is methyl N-hexyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-hexyl-N-phenylcarbamodithioate
PubChem CID134989189
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Namemethyl N-hexyl-N-phenylcarbamodithioate
SMILESCCCCCCN(C(=S)SC)c1ccccc1
InChIInChI=1S/C14H21NS2/c1-3-4-5-9-12-15(14(16)17-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3
InChIKeyTYVPYYPAIVNKEN-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N,N-Dimethylaniline
CID 949
N,N-Diethylaniline
CID 7061
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
Trimethylphenylammonium iodide
CID 94135
Phenyltrimethylammonium chloride
CID 67309
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
3-(Ethylphenylamino)propanenitrile
CID 8995
Trimethylphenylammonium hydroxide
CID 15913
Phenyltrimethylammonium bromide
CID 27663
N,N-Dibutylaniline
CID 61154
Zinc ethylphenylthiocarbamate
CID 61753
N,N'-dimethyldiphenylthiuram disulphide
CID 82747

Frequently Asked Questions

What is the IUPAC name of methyl N-hexyl-N-phenylcarbamodithioate?
The IUPAC name of methyl N-hexyl-N-phenylcarbamodithioate (CID 134989189) is methyl N-hexyl-N-phenylcarbamodithioate.
What is the SMILES notation for methyl N-hexyl-N-phenylcarbamodithioate?
The canonical SMILES for methyl N-hexyl-N-phenylcarbamodithioate is CCCCCCN(C(=S)SC)c1ccccc1.
What is the InChIKey of methyl N-hexyl-N-phenylcarbamodithioate?
The InChIKey is TYVPYYPAIVNKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-3-4-5-9-12-15(14(16)17-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3.
What are the key properties of methyl N-hexyl-N-phenylcarbamodithioate?
methyl N-hexyl-N-phenylcarbamodithioate has a molecular weight of 267.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hexyl-N-phenylcarbamodithioate is sourced from PubChem (CID 134989189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).