2-methylpentan-2-yl carbamimidothioate

C7H16N2S — CID 18333611

IUPAC2-methylpentan-2-yl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)(C)CCC
InChIInChI=1S/C7H16N2S/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3,(H3,8,9)
InChIKeyCPIXYVIBVNTRLA-UHFFFAOYSA-N
MW160.29 g/mol
LogP2.19
Rot. Bonds3

About 2-methylpentan-2-yl carbamimidothioate

2-methylpentan-2-yl carbamimidothioate (PubChem CID 18333611) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-methylpentan-2-yl carbamimidothioate.

Molecular Properties

Compound Name2-methylpentan-2-yl carbamimidothioate
PubChem CID18333611
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-methylpentan-2-yl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)(C)CCC
InChIInChI=1S/C7H16N2S/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3,(H3,8,9)
InChIKeyCPIXYVIBVNTRLA-UHFFFAOYSA-N
XLogP2.19
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-ylsulfanyl carbamimidothioate
CID 167113049
2,4,4-trimethylpentan-2-yl carbamimidothioate
CID 171632782
2,2-dimethyloctanimidamide
CID 58158153
diethylamino carbamimidothioate
CID 150672917
propoxymethyl carbamimidothioate
CID 55288894
2-hydroxy-2-methylbutanimidamide
CID 23422942
methanol;methyl carbamimidothioate
CID 174859349
2,2-dimethyl-4-[methyl(propyl)amino]butanimidamide
CID 65250610
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
6-(diethylamino)-2,2-dimethylhexanimidamide
CID 106711904

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl carbamimidothioate?
The IUPAC name of 2-methylpentan-2-yl carbamimidothioate (CID 18333611) is 2-methylpentan-2-yl carbamimidothioate.
What is the SMILES notation for 2-methylpentan-2-yl carbamimidothioate?
The canonical SMILES for 2-methylpentan-2-yl carbamimidothioate is [H]/N=C(\N)SC(C)(C)CCC.
What is the InChIKey of 2-methylpentan-2-yl carbamimidothioate?
The InChIKey is CPIXYVIBVNTRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3,(H3,8,9).
What are the key properties of 2-methylpentan-2-yl carbamimidothioate?
2-methylpentan-2-yl carbamimidothioate has a molecular weight of 160.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl carbamimidothioate is sourced from PubChem (CID 18333611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).