2-methylpentan-2-ylsulfanyl carbamimidothioate

C7H16N2S2 — CID 167113049

IUPAC2-methylpentan-2-ylsulfanyl carbamimidothioate
SMILES[H]/N=C(\N)SSC(C)(C)CCC
InChIInChI=1S/C7H16N2S2/c1-4-5-7(2,3)11-10-6(8)9/h4-5H2,1-3H3,(H3,8,9)
InChIKeyVKUQYYWUSJJXOT-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.84
Rot. Bonds4

About 2-methylpentan-2-ylsulfanyl carbamimidothioate

2-methylpentan-2-ylsulfanyl carbamimidothioate (PubChem CID 167113049) has the molecular formula C7H16N2S2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 2-methylpentan-2-ylsulfanyl carbamimidothioate.

Molecular Properties

Compound Name2-methylpentan-2-ylsulfanyl carbamimidothioate
PubChem CID167113049
Molecular FormulaC7H16N2S2
Molecular Weight192.35 g/mol
Exact Mass192.08
IUPAC Name2-methylpentan-2-ylsulfanyl carbamimidothioate
SMILES[H]/N=C(\N)SSC(C)(C)CCC
InChIInChI=1S/C7H16N2S2/c1-4-5-7(2,3)11-10-6(8)9/h4-5H2,1-3H3,(H3,8,9)
InChIKeyVKUQYYWUSJJXOT-UHFFFAOYSA-N
XLogP2.84
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-yl carbamimidothioate
CID 18333611
2,4,4-trimethylpentan-2-yl carbamimidothioate
CID 171632782
2-hydroxy-2-methylbutanimidamide
CID 23422942
2,2-dimethyloctanimidamide
CID 58158153
diethylamino carbamimidothioate
CID 150672917
3,3-dimethylpentanimidamide
CID 143852349
propoxymethyl carbamimidothioate
CID 55288894
2,2,4,4-tetramethylhexanimidamide
CID 123171886
2-ethyl-2-propylpentanamide
CID 10352144
methanol;methyl carbamimidothioate
CID 174859349
2,2-dimethyl-4-[methyl(propyl)amino]butanimidamide
CID 65250610
(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
CID 3057428

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-ylsulfanyl carbamimidothioate?
The IUPAC name of 2-methylpentan-2-ylsulfanyl carbamimidothioate (CID 167113049) is 2-methylpentan-2-ylsulfanyl carbamimidothioate.
What is the SMILES notation for 2-methylpentan-2-ylsulfanyl carbamimidothioate?
The canonical SMILES for 2-methylpentan-2-ylsulfanyl carbamimidothioate is [H]/N=C(\N)SSC(C)(C)CCC.
What is the InChIKey of 2-methylpentan-2-ylsulfanyl carbamimidothioate?
The InChIKey is VKUQYYWUSJJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S2/c1-4-5-7(2,3)11-10-6(8)9/h4-5H2,1-3H3,(H3,8,9).
What are the key properties of 2-methylpentan-2-ylsulfanyl carbamimidothioate?
2-methylpentan-2-ylsulfanyl carbamimidothioate has a molecular weight of 192.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-ylsulfanyl carbamimidothioate is sourced from PubChem (CID 167113049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).