2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate

C16H26N2S2 — CID 3008024

IUPAC2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2S2/c1-16(2,3)14-8-6-13(7-9-14)12-17-15(19)20-11-10-18(4)5/h6-9H,10-12H2,1-5H3,(H,17,19)
InChIKeyJGFZKQOCMMCNAD-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.65
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate

2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate (PubChem CID 3008024) has the molecular formula C16H26N2S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate
PubChem CID3008024
Molecular FormulaC16H26N2S2
Molecular Weight310.53 g/mol
Exact Mass310.15
IUPAC Name2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2S2/c1-16(2,3)14-8-6-13(7-9-14)12-17-15(19)20-11-10-18(4)5/h6-9H,10-12H2,1-5H3,(H,17,19)
InChIKeyJGFZKQOCMMCNAD-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl N-(phenylmethyl)carbamodithioate
CID 3032509
1-Benzyl-3-[(4-tert-butylphenyl)methyl]thiourea
CID 11209175
Carbamic acid, benzyldithio-, ethyl ester
CID 3032415
Carbamic acid, benzyldithio-, allyl ester
CID 3032712
2-dimethylaminoethyl N-[(4-fluorophenyl)methyl]carbamodithioate
CID 3008031
2-dimethylaminoethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 3008032
2-dimethylaminoethyl N-benzylcarbamodithioate
CID 3008016
Carbamic acid, (alpha-methylbenzyl)dithio-, allyl ester
CID 3032780
nonyl N-benzylcarbamodithioate
CID 12948616
methyl N-[(4-phenylphenyl)methyl]carbamodithioate
CID 66552372
N-(3-aminopropyl)-4-decylbenzenecarbothioamide;hydrochloride
CID 177646461
2-aminoethyl N-benzylcarbamodithioate
CID 3008015

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate (CID 3008024) is 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate is CN(C)CCSC(=S)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate?
The InChIKey is JGFZKQOCMMCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S2/c1-16(2,3)14-8-6-13(7-9-14)12-17-15(19)20-11-10-18(4)5/h6-9H,10-12H2,1-5H3,(H,17,19).
What are the key properties of 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate?
2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate has a molecular weight of 310.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).