2-methylbutyl N'-methylcarbamimidothioate

C7H16N2S — CID 130779678

IUPAC2-methylbutyl N'-methylcarbamimidothioate
SMILESCCC(C)CS/C(N)=N/C
InChIInChI=1S/C7H16N2S/c1-4-6(2)5-10-7(8)9-3/h6H,4-5H2,1-3H3,(H2,8,9)
InChIKeyMNJPGXWAZDRBNX-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.71
Rot. Bonds3

About 2-methylbutyl N'-methylcarbamimidothioate

2-methylbutyl N'-methylcarbamimidothioate (PubChem CID 130779678) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-methylbutyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name2-methylbutyl N'-methylcarbamimidothioate
PubChem CID130779678
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-methylbutyl N'-methylcarbamimidothioate
SMILESCCC(C)CS/C(N)=N/C
InChIInChI=1S/C7H16N2S/c1-4-6(2)5-10-7(8)9-3/h6H,4-5H2,1-3H3,(H2,8,9)
InChIKeyMNJPGXWAZDRBNX-UHFFFAOYSA-N
XLogP1.71
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

trans-2-Amino-5,6-dimethyl-5,6-dihydro-4h-1,3-thiazine
CID 23248288
5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 11217325
5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine;hydrobromide
CID 17793166
3-methylbutyl N'-[(E)-hydrazinylidenemethyl]carbamimidothioate
CID 20159350
2-(2-Methylpropylsulfanylmethyl)guanidine
CID 21026485
5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 22372370
(4R,5R)-4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 53664240
(4R,5S)-4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 53664241
3-methylbutyl N-(diaminomethylidene)carbamimidothioate
CID 53702341
(5S,6R)-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 54319636
(5S,6S)-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 54319637
4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 67761129

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl N'-methylcarbamimidothioate?
The IUPAC name of 2-methylbutyl N'-methylcarbamimidothioate (CID 130779678) is 2-methylbutyl N'-methylcarbamimidothioate.
What is the SMILES notation for 2-methylbutyl N'-methylcarbamimidothioate?
The canonical SMILES for 2-methylbutyl N'-methylcarbamimidothioate is CCC(C)CS/C(N)=N/C.
What is the InChIKey of 2-methylbutyl N'-methylcarbamimidothioate?
The InChIKey is MNJPGXWAZDRBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-4-6(2)5-10-7(8)9-3/h6H,4-5H2,1-3H3,(H2,8,9).
What are the key properties of 2-methylbutyl N'-methylcarbamimidothioate?
2-methylbutyl N'-methylcarbamimidothioate has a molecular weight of 160.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl N'-methylcarbamimidothioate is sourced from PubChem (CID 130779678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).