methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate

C11H17NS — CID 155183658

IUPACmethyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate
SMILESCS/C=N/C(C)C1=CC[C@@H](C)C=C1
InChIInChI=1S/C11H17NS/c1-9-4-6-11(7-5-9)10(2)12-8-13-3/h4,6-10H,5H2,1-3H3/b12-8+/t9-,10?/m0/s1
InChIKeyNESFLKYFODPNJF-KJHLRBNBSA-N
MW195.33 g/mol
LogP3.29
Rot. Bonds3

About methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate

methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate (PubChem CID 155183658) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate.

Molecular Properties

Compound Namemethyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate
PubChem CID155183658
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Namemethyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate
SMILESCS/C=N/C(C)C1=CC[C@@H](C)C=C1
InChIInChI=1S/C11H17NS/c1-9-4-6-11(7-5-9)10(2)12-8-13-3/h4,6-10H,5H2,1-3H3/b12-8+/t9-,10?/m0/s1
InChIKeyNESFLKYFODPNJF-KJHLRBNBSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate?
The IUPAC name of methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate (CID 155183658) is methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate.
What is the SMILES notation for methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate?
The canonical SMILES for methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate is CS/C=N/C(C)C1=CC[C@@H](C)C=C1.
What is the InChIKey of methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate?
The InChIKey is NESFLKYFODPNJF-KJHLRBNBSA-N. The full InChI is InChI=1S/C11H17NS/c1-9-4-6-11(7-5-9)10(2)12-8-13-3/h4,6-10H,5H2,1-3H3/b12-8+/t9-,10?/m0/s1.
What are the key properties of methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate?
methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate has a molecular weight of 195.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate is sourced from PubChem (CID 155183658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).