2-hydroxybutyl carbamimidothioate

C5H12N2OS — CID 65212043

IUPAC2-hydroxybutyl carbamimidothioate
SMILES[H]/N=C(\N)SCC(O)CC
InChIInChI=1S/C5H12N2OS/c1-2-4(8)3-9-5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)
InChIKeyRZJBLIDOFOILQP-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.38
Rot. Bonds3

About 2-hydroxybutyl carbamimidothioate

2-hydroxybutyl carbamimidothioate (PubChem CID 65212043) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-hydroxybutyl carbamimidothioate.

Molecular Properties

Compound Name2-hydroxybutyl carbamimidothioate
PubChem CID65212043
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name2-hydroxybutyl carbamimidothioate
SMILES[H]/N=C(\N)SCC(O)CC
InChIInChI=1S/C5H12N2OS/c1-2-4(8)3-9-5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)
InChIKeyRZJBLIDOFOILQP-UHFFFAOYSA-N
XLogP0.38
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl carbamimidothioate?
The IUPAC name of 2-hydroxybutyl carbamimidothioate (CID 65212043) is 2-hydroxybutyl carbamimidothioate.
What is the SMILES notation for 2-hydroxybutyl carbamimidothioate?
The canonical SMILES for 2-hydroxybutyl carbamimidothioate is [H]/N=C(\N)SCC(O)CC.
What is the InChIKey of 2-hydroxybutyl carbamimidothioate?
The InChIKey is RZJBLIDOFOILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-2-4(8)3-9-5(6)7/h4,8H,2-3H2,1H3,(H3,6,7).
What are the key properties of 2-hydroxybutyl carbamimidothioate?
2-hydroxybutyl carbamimidothioate has a molecular weight of 148.23 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl carbamimidothioate is sourced from PubChem (CID 65212043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).