methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate

C13H22N4O2S — CID 88816684

IUPACmethyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate
SMILESCNC(=O)N=C(NC(=O)NC1/C=C\CCCCC1)SC
InChIInChI=1S/C13H22N4O2S/c1-14-11(18)16-13(20-2)17-12(19)15-10-8-6-4-3-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3,(H3,14,15,16,17,18,19)/b8-6-
InChIKeyVWPRYEWAWOLROW-VURMDHGXSA-N
MW298.41 g/mol
LogP2.23
Rot. Bonds1

About methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate

methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate (PubChem CID 88816684) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate
PubChem CID88816684
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namemethyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate
SMILESCNC(=O)N=C(NC(=O)NC1/C=C\CCCCC1)SC
InChIInChI=1S/C13H22N4O2S/c1-14-11(18)16-13(20-2)17-12(19)15-10-8-6-4-3-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3,(H3,14,15,16,17,18,19)/b8-6-
InChIKeyVWPRYEWAWOLROW-VURMDHGXSA-N
XLogP2.23
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
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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Related Compounds

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methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate
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methyl N-acetyl-N'-[1-[(1R)-cyclohex-2-en-1-yl]ethyl]carbamimidothioate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate (CID 88816684) is methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate is CNC(=O)N=C(NC(=O)NC1/C=C\CCCCC1)SC.
What is the InChIKey of methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate?
The InChIKey is VWPRYEWAWOLROW-VURMDHGXSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-14-11(18)16-13(20-2)17-12(19)15-10-8-6-4-3-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3,(H3,14,15,16,17,18,19)/b8-6-.
What are the key properties of methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate?
methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate has a molecular weight of 298.41 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2Z)-cyclooct-2-en-1-yl]carbamoyl]-N'-(methylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 88816684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).