(3,5-dimethylphenyl) N,N-diethylcarbamodithioate

C13H19NS2 — CID 135043737

IUPAC(3,5-dimethylphenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(C)cc(C)c1
InChIInChI=1S/C13H19NS2/c1-5-14(6-2)13(15)16-12-8-10(3)7-11(4)9-12/h7-9H,5-6H2,1-4H3
InChIKeyDVUDVFXPUJWNJI-UHFFFAOYSA-N
MW253.44 g/mol
LogP4.02
Rot. Bonds3

About (3,5-dimethylphenyl) N,N-diethylcarbamodithioate

(3,5-dimethylphenyl) N,N-diethylcarbamodithioate (PubChem CID 135043737) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) N,N-diethylcarbamodithioate
PubChem CID135043737
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name(3,5-dimethylphenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(C)cc(C)c1
InChIInChI=1S/C13H19NS2/c1-5-14(6-2)13(15)16-12-8-10(3)7-11(4)9-12/h7-9H,5-6H2,1-4H3
InChIKeyDVUDVFXPUJWNJI-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Diethyldithiocarbamate
CID 590455
(4-methylsulfanylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014423
[3-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 86082728
Carbamodithioic acid, dimethyl-, 4-methylphenyl ester
CID 11805987
(4-methylphenyl) N,N-diethylcarbamodithioate
CID 13816617
[3-(trifluoromethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 132014399
(3-methylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014206
S-(3-methylphenyl) N,N-diethylcarbamothioate
CID 12916476
(2-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103810
(3-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103812
(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate
CID 86082734
(4-butylphenyl) N,N-dimethylcarbamodithioate
CID 134852687

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3,5-dimethylphenyl) N,N-diethylcarbamodithioate (CID 135043737) is (3,5-dimethylphenyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3,5-dimethylphenyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3,5-dimethylphenyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl) N,N-diethylcarbamodithioate?
The InChIKey is DVUDVFXPUJWNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-5-14(6-2)13(15)16-12-8-10(3)7-11(4)9-12/h7-9H,5-6H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl) N,N-diethylcarbamodithioate?
(3,5-dimethylphenyl) N,N-diethylcarbamodithioate has a molecular weight of 253.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 135043737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).