methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate

C10H20N2S — CID 93001269

IUPACmethyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate
SMILESCS/C(N)=N\[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C10H20N2S/c1-10(2)6-4-5-8(7-10)12-9(11)13-3/h8H,4-7H2,1-3H3,(H2,11,12)/t8-/m1/s1
InChIKeyINXYPVRRCRSWIE-MRVPVSSYSA-N
MW200.35 g/mol
LogP2.63
Rot. Bonds1

About methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate

methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate (PubChem CID 93001269) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate
PubChem CID93001269
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Namemethyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate
SMILESCS/C(N)=N\[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C10H20N2S/c1-10(2)6-4-5-8(7-10)12-9(11)13-3/h8H,4-7H2,1-3H3,(H2,11,12)/t8-/m1/s1
InChIKeyINXYPVRRCRSWIE-MRVPVSSYSA-N
XLogP2.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.63
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'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate?
The IUPAC name of methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate (CID 93001269) is methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate is CS/C(N)=N\[C@@H]1CCCC(C)(C)C1.
What is the InChIKey of methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate?
The InChIKey is INXYPVRRCRSWIE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-10(2)6-4-5-8(7-10)12-9(11)13-3/h8H,4-7H2,1-3H3,(H2,11,12)/t8-/m1/s1.
What are the key properties of methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate?
methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate has a molecular weight of 200.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(1R)-3,3-dimethylcyclohexyl]carbamimidothioate is sourced from PubChem (CID 93001269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).