3-hydroxybutyl N,N'-dimethylcarbamimidothioate

C7H16N2OS — CID 131224543

IUPAC3-hydroxybutyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCCC(C)O
InChIInChI=1S/C7H16N2OS/c1-6(10)4-5-11-7(8-2)9-3/h6,10H,4-5H2,1-3H3,(H,8,9)
InChIKeyZUYPTKMRTSZUFK-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.70
Rot. Bonds3

About 3-hydroxybutyl N,N'-dimethylcarbamimidothioate

3-hydroxybutyl N,N'-dimethylcarbamimidothioate (PubChem CID 131224543) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-hydroxybutyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name3-hydroxybutyl N,N'-dimethylcarbamimidothioate
PubChem CID131224543
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name3-hydroxybutyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCCC(C)O
InChIInChI=1S/C7H16N2OS/c1-6(10)4-5-11-7(8-2)9-3/h6,10H,4-5H2,1-3H3,(H,8,9)
InChIKeyZUYPTKMRTSZUFK-UHFFFAOYSA-N
XLogP0.70
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxybutyl N,N'-dimethylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate
CID 71588447
but-3-enyl N,N'-dimethylcarbamimidothioate
CID 131169747
3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
CID 131224532
pentan-2-yl N,N'-dimethylcarbamimidothioate
CID 131224536
[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
CID 110004676
ethane;hexane-2,5-diol
CID 143963822
4-(methylamino)butan-2-ol;hydrochloride
CID 135392389
(2R,5R)-5-(methylamino)hexan-2-ol
CID 148896178
1-(4-hydroxypentyl)-3-methylthiourea
CID 131206847
(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
CID 2444498
1,2-dimethyl-3-(2-methylpropyl)guanidine
CID 130768145
(5R)-5-aminohexan-2-ol
CID 144692574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of 3-hydroxybutyl N,N'-dimethylcarbamimidothioate (CID 131224543) is 3-hydroxybutyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for 3-hydroxybutyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for 3-hydroxybutyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCCC(C)O.
What is the InChIKey of 3-hydroxybutyl N,N'-dimethylcarbamimidothioate?
The InChIKey is ZUYPTKMRTSZUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(10)4-5-11-7(8-2)9-3/h6,10H,4-5H2,1-3H3,(H,8,9).
What are the key properties of 3-hydroxybutyl N,N'-dimethylcarbamimidothioate?
3-hydroxybutyl N,N'-dimethylcarbamimidothioate has a molecular weight of 176.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 131224543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).