methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate

C7H12N2S — CID 89170035

IUPACmethyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate
SMILESC=C/C=C(C)\N=C(\N)SC
InChIInChI=1S/C7H12N2S/c1-4-5-6(2)9-7(8)10-3/h4-5H,1H2,2-3H3,(H2,8,9)/b6-5-
InChIKeyKSXBDPCMYQMZRU-WAYWQWQTSA-N
MW156.25 g/mol
LogP1.75
Rot. Bonds2

About methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate

methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate (PubChem CID 89170035) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate
PubChem CID89170035
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Namemethyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate
SMILESC=C/C=C(C)\N=C(\N)SC
InChIInChI=1S/C7H12N2S/c1-4-5-6(2)9-7(8)10-3/h4-5H,1H2,2-3H3,(H2,8,9)/b6-5-
InChIKeyKSXBDPCMYQMZRU-WAYWQWQTSA-N
XLogP1.75
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate?
The IUPAC name of methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate (CID 89170035) is methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate is C=C/C=C(C)\N=C(\N)SC.
What is the InChIKey of methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate?
The InChIKey is KSXBDPCMYQMZRU-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12N2S/c1-4-5-6(2)9-7(8)10-3/h4-5H,1H2,2-3H3,(H2,8,9)/b6-5-.
What are the key properties of methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate?
methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate has a molecular weight of 156.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2Z)-penta-2,4-dien-2-yl]carbamimidothioate is sourced from PubChem (CID 89170035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).