methyl N'-pentan-3-ylcarbamimidothioate

C7H16N2S — CID 143915755

IUPACmethyl N'-pentan-3-ylcarbamimidothioate
SMILESCCC(CC)/N=C(/N)SC
InChIInChI=1S/C7H16N2S/c1-4-6(5-2)9-7(8)10-3/h6H,4-5H2,1-3H3,(H2,8,9)
InChIKeyGNFABBSPHDCTID-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.85
Rot. Bonds3

About methyl N'-pentan-3-ylcarbamimidothioate

methyl N'-pentan-3-ylcarbamimidothioate (PubChem CID 143915755) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is methyl N'-pentan-3-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-pentan-3-ylcarbamimidothioate
PubChem CID143915755
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Namemethyl N'-pentan-3-ylcarbamimidothioate
SMILESCCC(CC)/N=C(/N)SC
InChIInChI=1S/C7H16N2S/c1-4-6(5-2)9-7(8)10-3/h6H,4-5H2,1-3H3,(H2,8,9)
InChIKeyGNFABBSPHDCTID-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of methyl N'-pentan-3-ylcarbamimidothioate?
The IUPAC name of methyl N'-pentan-3-ylcarbamimidothioate (CID 143915755) is methyl N'-pentan-3-ylcarbamimidothioate.
What is the SMILES notation for methyl N'-pentan-3-ylcarbamimidothioate?
The canonical SMILES for methyl N'-pentan-3-ylcarbamimidothioate is CCC(CC)/N=C(/N)SC.
What is the InChIKey of methyl N'-pentan-3-ylcarbamimidothioate?
The InChIKey is GNFABBSPHDCTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-4-6(5-2)9-7(8)10-3/h6H,4-5H2,1-3H3,(H2,8,9).
What are the key properties of methyl N'-pentan-3-ylcarbamimidothioate?
methyl N'-pentan-3-ylcarbamimidothioate has a molecular weight of 160.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-pentan-3-ylcarbamimidothioate is sourced from PubChem (CID 143915755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).