methyl N-butan-2-ylmethanimidothioate

C6H13NS — CID 139375357

IUPACmethyl N-butan-2-ylmethanimidothioate
SMILESCCC(C)/N=C/SC
InChIInChI=1S/C6H13NS/c1-4-6(2)7-5-8-3/h5-6H,4H2,1-3H3/b7-5+
InChIKeyXZEVCRILJQTWKN-FNORWQNLSA-N
MW131.24 g/mol
LogP2.18
Rot. Bonds3

About methyl N-butan-2-ylmethanimidothioate

methyl N-butan-2-ylmethanimidothioate (PubChem CID 139375357) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is methyl N-butan-2-ylmethanimidothioate.

Molecular Properties

Compound Namemethyl N-butan-2-ylmethanimidothioate
PubChem CID139375357
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Namemethyl N-butan-2-ylmethanimidothioate
SMILESCCC(C)/N=C/SC
InChIInChI=1S/C6H13NS/c1-4-6(2)7-5-8-3/h5-6H,4H2,1-3H3/b7-5+
InChIKeyXZEVCRILJQTWKN-FNORWQNLSA-N
XLogP2.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
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

Carbonochloridimidothioic acid, (1-methylethyl)-, methyl ester
CID 10866530
N-butan-2-yl-1,1-bis(methylsulfanyl)methanimine
CID 13893694
1,1-bis(methylsulfanyl)-N-propan-2-ylmethanimine
CID 13902756
methyl N-cyclopropylmethanimidothioate
CID 68359924
propan-2-yl N-propan-2-ylmethanimidothioate
CID 88915719
methyl N-ethylmethanimidothioate
CID 89038999
methyl N-propylmethanimidothioate
CID 91469156
Methylidene-methylsulfanyl-propan-2-ylazanium
CID 123292505
methyl N-propan-2-ylmethanimidothioate
CID 123922805
Propan-2-yliminomethyl methanimidothioate
CID 134172357
methyl N-(1-cyanoethyl)methanimidothioate
CID 134581682
ethane;methyl N-ethylmethanimidothioate
CID 143333910

Frequently Asked Questions

What is the IUPAC name of methyl N-butan-2-ylmethanimidothioate?
The IUPAC name of methyl N-butan-2-ylmethanimidothioate (CID 139375357) is methyl N-butan-2-ylmethanimidothioate.
What is the SMILES notation for methyl N-butan-2-ylmethanimidothioate?
The canonical SMILES for methyl N-butan-2-ylmethanimidothioate is CCC(C)/N=C/SC.
What is the InChIKey of methyl N-butan-2-ylmethanimidothioate?
The InChIKey is XZEVCRILJQTWKN-FNORWQNLSA-N. The full InChI is InChI=1S/C6H13NS/c1-4-6(2)7-5-8-3/h5-6H,4H2,1-3H3/b7-5+.
What are the key properties of methyl N-butan-2-ylmethanimidothioate?
methyl N-butan-2-ylmethanimidothioate has a molecular weight of 131.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butan-2-ylmethanimidothioate is sourced from PubChem (CID 139375357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).