(4-butylphenyl) N,N-dimethylcarbamodithioate

C13H19NS2 — CID 134852687

IUPAC(4-butylphenyl) N,N-dimethylcarbamodithioate
SMILESCCCCc1ccc(SC(=S)N(C)C)cc1
InChIInChI=1S/C13H19NS2/c1-4-5-6-11-7-9-12(10-8-11)16-13(15)14(2)3/h7-10H,4-6H2,1-3H3
InChIKeyKMGOTHVLOKGCBR-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.97
Rot. Bonds4

About (4-butylphenyl) N,N-dimethylcarbamodithioate

(4-butylphenyl) N,N-dimethylcarbamodithioate (PubChem CID 134852687) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is (4-butylphenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(4-butylphenyl) N,N-dimethylcarbamodithioate
PubChem CID134852687
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name(4-butylphenyl) N,N-dimethylcarbamodithioate
SMILESCCCCc1ccc(SC(=S)N(C)C)cc1
InChIInChI=1S/C13H19NS2/c1-4-5-6-11-7-9-12(10-8-11)16-13(15)14(2)3/h7-10H,4-6H2,1-3H3
InChIKeyKMGOTHVLOKGCBR-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.97
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

Captodiame
CID 10240
Benzyl dimethyldithiocarbamate
CID 81664
Benzyl Diethyldithiocarbamate
CID 590455
Benzylidene bis(dimethyldithiocarbamate)
CID 6452169
phenylethyl N,N-diethyldithiocarbamate
CID 22463827
3-phenylpropyl N,N-diethylcarbamodithioate
CID 132014237
Allylamine, N,N-dimethyl-3-(p-tolylthio)-
CID 6434753
[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 58219874
N,N',N'-trimethyl-1-(4-methylphenyl)sulfonylmethanethiohydrazide
CID 322030
(4-methylsulfanylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014423
(4-methylsulfonylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014425
4-phenylbutyl N,N-diethylcarbamodithioate
CID 132014527

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (4-butylphenyl) N,N-dimethylcarbamodithioate (CID 134852687) is (4-butylphenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (4-butylphenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (4-butylphenyl) N,N-dimethylcarbamodithioate is CCCCc1ccc(SC(=S)N(C)C)cc1.
What is the InChIKey of (4-butylphenyl) N,N-dimethylcarbamodithioate?
The InChIKey is KMGOTHVLOKGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-4-5-6-11-7-9-12(10-8-11)16-13(15)14(2)3/h7-10H,4-6H2,1-3H3.
What are the key properties of (4-butylphenyl) N,N-dimethylcarbamodithioate?
(4-butylphenyl) N,N-dimethylcarbamodithioate has a molecular weight of 253.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 134852687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).