O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate

C12H18N2OS — CID 13171479

IUPACO-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
SMILESCN(C)CCOC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-14(2)8-9-15-12(16)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,16)
InChIKeyIRKQFVFGMKVMIX-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.64
Rot. Bonds5

About O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate

O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate (PubChem CID 13171479) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate.

Molecular Properties

Compound NameO-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
PubChem CID13171479
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameO-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
SMILESCN(C)CCOC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-14(2)8-9-15-12(16)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,16)
InChIKeyIRKQFVFGMKVMIX-UHFFFAOYSA-N
XLogP1.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
O-carbamothioyl N-benzylcarbamothioate
CID 87476638
N-benzylethanethioamide
CID 3598879
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
N'-benzyl-N-[2-(dimethylamino)ethyl]butanediamide
CID 3296654
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
sodium;benzylthiourea;hydride
CID 173079334
1-benzyl-3-propylthiourea
CID 12725927
3-benzyl-1,1-diethylthiourea
CID 10922120

Frequently Asked Questions

What is the IUPAC name of O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate?
The IUPAC name of O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate (CID 13171479) is O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate.
What is the SMILES notation for O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate?
The canonical SMILES for O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate is CN(C)CCOC(=S)NCc1ccccc1.
What is the InChIKey of O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate?
The InChIKey is IRKQFVFGMKVMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-14(2)8-9-15-12(16)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,16).
What are the key properties of O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate?
O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate has a molecular weight of 238.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate is sourced from PubChem (CID 13171479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).