cycloheptyl carbamimidothioate

C8H16N2S — CID 82935855

IUPACcycloheptyl carbamimidothioate
SMILES[H]/N=C(\N)SC1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(10)11-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10)
InChIKeyOIUZOQPVRAUIEG-UHFFFAOYSA-N
MW172.30 g/mol
LogP2.34
Rot. Bonds1

About cycloheptyl carbamimidothioate

cycloheptyl carbamimidothioate (PubChem CID 82935855) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is cycloheptyl carbamimidothioate.

Molecular Properties

Compound Namecycloheptyl carbamimidothioate
PubChem CID82935855
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Namecycloheptyl carbamimidothioate
SMILES[H]/N=C(\N)SC1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(10)11-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10)
InChIKeyOIUZOQPVRAUIEG-UHFFFAOYSA-N
XLogP2.34
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
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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Related Compounds

cyclohexyl carbamimidothioate;hydrobromide
CID 13257205
cyclohexyl carbamimidothioate;oxalonitrile
CID 162013325
(1-methylpiperidin-4-yl) carbamimidothioate
CID 164875555
2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
CID 170227665
2-cyclopentylsulfanylethanimidamide
CID 63114985
(2-methoxycyclopentyl) carbamimidothioate
CID 130587171
1,2-bis(cyclohexylsulfanyl)ethene-1,2-dithiol
CID 76563943
cyclohexylsulfanylformic acid
CID 57292109
2-(cyclohexylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371425
4-(cyclohexylsulfanylmethyl)benzenecarboximidamide
CID 60884513
CID 168867321
CID 168867321
amino-cyclohexylsulfanyl-iminophosphanium
CID 22639567

Frequently Asked Questions

What is the IUPAC name of cycloheptyl carbamimidothioate?
The IUPAC name of cycloheptyl carbamimidothioate (CID 82935855) is cycloheptyl carbamimidothioate.
What is the SMILES notation for cycloheptyl carbamimidothioate?
The canonical SMILES for cycloheptyl carbamimidothioate is [H]/N=C(\N)SC1CCCCCC1.
What is the InChIKey of cycloheptyl carbamimidothioate?
The InChIKey is OIUZOQPVRAUIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-8(10)11-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10).
What are the key properties of cycloheptyl carbamimidothioate?
cycloheptyl carbamimidothioate has a molecular weight of 172.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl carbamimidothioate is sourced from PubChem (CID 82935855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).