butyl N-(dimethylcarbamoyl)carbamimidothioate

C8H17N3OS — CID 173453179

IUPACbutyl N-(dimethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)C)SCCCC
InChIInChI=1S/C8H17N3OS/c1-4-5-6-13-7(9)10-8(12)11(2)3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyWKTRHPIZXWFTNL-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.73
Rot. Bonds3

About butyl N-(dimethylcarbamoyl)carbamimidothioate

butyl N-(dimethylcarbamoyl)carbamimidothioate (PubChem CID 173453179) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is butyl N-(dimethylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namebutyl N-(dimethylcarbamoyl)carbamimidothioate
PubChem CID173453179
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Namebutyl N-(dimethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)C)SCCCC
InChIInChI=1S/C8H17N3OS/c1-4-5-6-13-7(9)10-8(12)11(2)3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyWKTRHPIZXWFTNL-UHFFFAOYSA-N
XLogP1.73
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
CID 54566375
methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
CID 159372658
octyl N,N-diacetylcarbamimidothioate
CID 157107542
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
methyl butylsulfanylformate
CID 18471928
hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 173453378
S-propyl N,N-dimethylcarbamothioate
CID 13228568
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-butyl nonanethioate
CID 10421399
(2S)-2-[[(2S)-2-butylsulfanylpropanoyl]amino]-N,N-dimethylpropanamide
CID 97027657

Frequently Asked Questions

What is the IUPAC name of butyl N-(dimethylcarbamoyl)carbamimidothioate?
The IUPAC name of butyl N-(dimethylcarbamoyl)carbamimidothioate (CID 173453179) is butyl N-(dimethylcarbamoyl)carbamimidothioate.
What is the SMILES notation for butyl N-(dimethylcarbamoyl)carbamimidothioate?
The canonical SMILES for butyl N-(dimethylcarbamoyl)carbamimidothioate is [H]/N=C(/NC(=O)N(C)C)SCCCC.
What is the InChIKey of butyl N-(dimethylcarbamoyl)carbamimidothioate?
The InChIKey is WKTRHPIZXWFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-4-5-6-13-7(9)10-8(12)11(2)3/h4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of butyl N-(dimethylcarbamoyl)carbamimidothioate?
butyl N-(dimethylcarbamoyl)carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(dimethylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 173453179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).