2,4,4-trimethylpentan-2-yl carbamimidothioate

C9H20N2S — CID 171632782

IUPAC2,4,4-trimethylpentan-2-yl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)(C)CC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-8(2,3)6-9(4,5)12-7(10)11/h6H2,1-5H3,(H3,10,11)
InChIKeyCBSCEAFTEMUMGW-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.83
Rot. Bonds2

About 2,4,4-trimethylpentan-2-yl carbamimidothioate

2,4,4-trimethylpentan-2-yl carbamimidothioate (PubChem CID 171632782) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl carbamimidothioate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl carbamimidothioate
PubChem CID171632782
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name2,4,4-trimethylpentan-2-yl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)(C)CC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-8(2,3)6-9(4,5)12-7(10)11/h6H2,1-5H3,(H3,10,11)
InChIKeyCBSCEAFTEMUMGW-UHFFFAOYSA-N
XLogP2.83
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.83
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-yl carbamimidothioate
CID 18333611
2-methylpentan-2-ylsulfanyl carbamimidothioate
CID 167113049
3,3,5,5-tetramethylhexan-2-imine
CID 139333872
methanol;methyl carbamimidothioate
CID 174859349
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
diethylamino carbamimidothioate
CID 150672917
chloro carbamimidothioate
CID 18343918
2,2,4,4-tetramethylhexanimidamide
CID 123171886
1-hydroxyethyl carbamimidothioate
CID 19790650
2-hydroxy-2-methylbutanimidamide
CID 23422942
2,2-dimethylpropanimidamide;hydrochloride
CID 2781880
2,2-dimethylpropanediimidamide;dihydrochloride
CID 140977550

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl carbamimidothioate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl carbamimidothioate (CID 171632782) is 2,4,4-trimethylpentan-2-yl carbamimidothioate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl carbamimidothioate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl carbamimidothioate is [H]/N=C(\N)SC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl carbamimidothioate?
The InChIKey is CBSCEAFTEMUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-8(2,3)6-9(4,5)12-7(10)11/h6H2,1-5H3,(H3,10,11).
What are the key properties of 2,4,4-trimethylpentan-2-yl carbamimidothioate?
2,4,4-trimethylpentan-2-yl carbamimidothioate has a molecular weight of 188.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl carbamimidothioate is sourced from PubChem (CID 171632782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).