[(2S)-3-methoxybutan-2-yl] carbamimidothioate

C6H14N2OS — CID 163911060

IUPAC[(2S)-3-methoxybutan-2-yl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@@H](C)C(C)OC
InChIInChI=1S/C6H14N2OS/c1-4(9-3)5(2)10-6(7)8/h4-5H,1-3H3,(H3,7,8)/t4?,5-/m0/s1
InChIKeyQSCLPDKUWOGETM-AKGZTFGVSA-N
MW162.26 g/mol
LogP1.04
Rot. Bonds3

About [(2S)-3-methoxybutan-2-yl] carbamimidothioate

[(2S)-3-methoxybutan-2-yl] carbamimidothioate (PubChem CID 163911060) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is [(2S)-3-methoxybutan-2-yl] carbamimidothioate.

Molecular Properties

Compound Name[(2S)-3-methoxybutan-2-yl] carbamimidothioate
PubChem CID163911060
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name[(2S)-3-methoxybutan-2-yl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@@H](C)C(C)OC
InChIInChI=1S/C6H14N2OS/c1-4(9-3)5(2)10-6(7)8/h4-5H,1-3H3,(H3,7,8)/t4?,5-/m0/s1
InChIKeyQSCLPDKUWOGETM-AKGZTFGVSA-N
XLogP1.04
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 51.04
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxybutan-2-yl] carbamimidothioate?
The IUPAC name of [(2S)-3-methoxybutan-2-yl] carbamimidothioate (CID 163911060) is [(2S)-3-methoxybutan-2-yl] carbamimidothioate.
What is the SMILES notation for [(2S)-3-methoxybutan-2-yl] carbamimidothioate?
The canonical SMILES for [(2S)-3-methoxybutan-2-yl] carbamimidothioate is [H]/N=C(\N)S[C@@H](C)C(C)OC.
What is the InChIKey of [(2S)-3-methoxybutan-2-yl] carbamimidothioate?
The InChIKey is QSCLPDKUWOGETM-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-4(9-3)5(2)10-6(7)8/h4-5H,1-3H3,(H3,7,8)/t4?,5-/m0/s1.
What are the key properties of [(2S)-3-methoxybutan-2-yl] carbamimidothioate?
[(2S)-3-methoxybutan-2-yl] carbamimidothioate has a molecular weight of 162.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxybutan-2-yl] carbamimidothioate is sourced from PubChem (CID 163911060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).