3-butyl-1-hydroxy-1-methylthiourea

C6H14N2OS — CID 26793617

IUPAC3-butyl-1-hydroxy-1-methylthiourea
SMILESCCCCNC(=S)N(C)O
InChIInChI=1S/C6H14N2OS/c1-3-4-5-7-6(10)8(2)9/h9H,3-5H2,1-2H3,(H,7,10)
InChIKeyDTBAQWRXPCLFKQ-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.98
Rot. Bonds3

About 3-butyl-1-hydroxy-1-methylthiourea

3-butyl-1-hydroxy-1-methylthiourea (PubChem CID 26793617) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 3-butyl-1-hydroxy-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-hydroxy-1-methylthiourea
PubChem CID26793617
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name3-butyl-1-hydroxy-1-methylthiourea
SMILESCCCCNC(=S)N(C)O
InChIInChI=1S/C6H14N2OS/c1-3-4-5-7-6(10)8(2)9/h9H,3-5H2,1-2H3,(H,7,10)
InChIKeyDTBAQWRXPCLFKQ-UHFFFAOYSA-N
XLogP0.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-butyl-1-hydroxy-1-methylthiourea 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

3-butyl-1-methyl-1-phenylthiourea
CID 23446602
3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
1,1,3-trihexylthiourea
CID 19875506
3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea
CID 116508504
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-butylcarbamothioyl chloride
CID 135275967
3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea
CID 24741614
3-butyl-1,1-dicyclohexylthiourea
CID 5219078
1-butyl-3-heptylthiourea
CID 19650868
3-butyl-1-(4-cyanophenyl)-1-methylthiourea
CID 116508407

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hydroxy-1-methylthiourea?
The IUPAC name of 3-butyl-1-hydroxy-1-methylthiourea (CID 26793617) is 3-butyl-1-hydroxy-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-hydroxy-1-methylthiourea?
The canonical SMILES for 3-butyl-1-hydroxy-1-methylthiourea is CCCCNC(=S)N(C)O.
What is the InChIKey of 3-butyl-1-hydroxy-1-methylthiourea?
The InChIKey is DTBAQWRXPCLFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-3-4-5-7-6(10)8(2)9/h9H,3-5H2,1-2H3,(H,7,10).
What are the key properties of 3-butyl-1-hydroxy-1-methylthiourea?
3-butyl-1-hydroxy-1-methylthiourea has a molecular weight of 162.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hydroxy-1-methylthiourea is sourced from PubChem (CID 26793617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).