methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate

C12H20N2OS — CID 163704728

IUPACmethyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate
SMILESCS/C(=N\C(C)[C@H]1C=CCCC1)NC(C)=O
InChIInChI=1S/C12H20N2OS/c1-9(11-7-5-4-6-8-11)13-12(16-3)14-10(2)15/h5,7,9,11H,4,6,8H2,1-3H3,(H,13,14,15)/t9?,11-/m0/s1
InChIKeyKECDYJQLQUSLLB-UMJHXOGRSA-N
MW240.37 g/mol
LogP2.59
Rot. Bonds2

About methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate

methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate (PubChem CID 163704728) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate
PubChem CID163704728
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Namemethyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate
SMILESCS/C(=N\C(C)[C@H]1C=CCCC1)NC(C)=O
InChIInChI=1S/C12H20N2OS/c1-9(11-7-5-4-6-8-11)13-12(16-3)14-10(2)15/h5,7,9,11H,4,6,8H2,1-3H3,(H,13,14,15)/t9?,11-/m0/s1
InChIKeyKECDYJQLQUSLLB-UMJHXOGRSA-N
XLogP2.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate?
The IUPAC name of methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate (CID 163704728) is methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate?
The canonical SMILES for methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate is CS/C(=N\C(C)[C@H]1C=CCCC1)NC(C)=O.
What is the InChIKey of methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate?
The InChIKey is KECDYJQLQUSLLB-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(11-7-5-4-6-8-11)13-12(16-3)14-10(2)15/h5,7,9,11H,4,6,8H2,1-3H3,(H,13,14,15)/t9?,11-/m0/s1.
What are the key properties of methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate?
methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate has a molecular weight of 240.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate is sourced from PubChem (CID 163704728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).