S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate

C15H23NOS — CID 23622342

IUPACS-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate
SMILESCCN(CC)CCCSC(=O)c1cccc(C)c1
InChIInChI=1S/C15H23NOS/c1-4-16(5-2)10-7-11-18-15(17)14-9-6-8-13(3)12-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3
InChIKeyHZXHWRQIUPQNLF-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.60
Rot. Bonds7

About S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate

S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate (PubChem CID 23622342) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate
PubChem CID23622342
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameS-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate
SMILESCCN(CC)CCCSC(=O)c1cccc(C)c1
InChIInChI=1S/C15H23NOS/c1-4-16(5-2)10-7-11-18-15(17)14-9-6-8-13(3)12-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3
InChIKeyHZXHWRQIUPQNLF-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
2-[butyl(2-hydroxyethyl)amino]-1-(3-methylphenyl)ethanone
CID 62052086
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142
S-methylsulfanyl 3-methylbenzenecarbothioate
CID 87155089
2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
CID 84750225
S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
CID 24835096
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
CID 23622353
methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
CID 54498196
N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858632
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111000099
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate?
The IUPAC name of S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate (CID 23622342) is S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate.
What is the SMILES notation for S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate?
The canonical SMILES for S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate is CCN(CC)CCCSC(=O)c1cccc(C)c1.
What is the InChIKey of S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate?
The InChIKey is HZXHWRQIUPQNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-4-16(5-2)10-7-11-18-15(17)14-9-6-8-13(3)12-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3.
What are the key properties of S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate?
S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate has a molecular weight of 265.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate is sourced from PubChem (CID 23622342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).