3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate

C14H31N3S — CID 149152534

IUPAC3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
SMILES[H]/N=C(\SCCCN(C)C)N(CCCC)CCCC
InChIInChI=1S/C14H31N3S/c1-5-7-11-17(12-8-6-2)14(15)18-13-9-10-16(3)4/h15H,5-13H2,1-4H3/b15-14-
InChIKeyHALLKCGDWYWSNT-PFONDFGASA-N
MW273.49 g/mol
LogP3.51
Rot. Bonds10

About 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate

3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate (PubChem CID 149152534) has the molecular formula C14H31N3S and a molecular weight of 273.49 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
PubChem CID149152534
Molecular FormulaC14H31N3S
Molecular Weight273.49 g/mol
Exact Mass273.22
IUPAC Name3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
SMILES[H]/N=C(\SCCCN(C)C)N(CCCC)CCCC
InChIInChI=1S/C14H31N3S/c1-5-7-11-17(12-8-6-2)14(15)18-13-9-10-16(3)4/h15H,5-13H2,1-4H3/b15-14-
InChIKeyHALLKCGDWYWSNT-PFONDFGASA-N
XLogP3.51
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine
CID 175371086
octyl N,N-diacetylcarbamimidothioate
CID 157107542
N,N-dimethylbutan-1-amine;dihydrochloride
CID 174248401
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
N,N-dibutylbutanimidamide
CID 63175446
methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
CID 159372658
N,N-dimethylbutan-1-amine;ethane;methane
CID 142050981
N,N-dimethylbutan-1-amine;propanoic acid
CID 173099075
N,N-dibutyl-2,2-dimethylpropanimidamide
CID 63175509
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
3-[butyl(methyl)amino]propanimidamide
CID 24696065

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate?
The IUPAC name of 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate (CID 149152534) is 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate.
What is the SMILES notation for 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate?
The canonical SMILES for 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate is [H]/N=C(\SCCCN(C)C)N(CCCC)CCCC.
What is the InChIKey of 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate?
The InChIKey is HALLKCGDWYWSNT-PFONDFGASA-N. The full InChI is InChI=1S/C14H31N3S/c1-5-7-11-17(12-8-6-2)14(15)18-13-9-10-16(3)4/h15H,5-13H2,1-4H3/b15-14-.
What are the key properties of 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate?
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate has a molecular weight of 273.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate is sourced from PubChem (CID 149152534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).