cycloheptylthiourea

C8H16N2S — CID 13433274

IUPACcycloheptylthiourea
SMILESNC(=S)NC1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11)
InChIKeyWBNUBZZHHXFAGK-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.54
Rot. Bonds1

About cycloheptylthiourea

cycloheptylthiourea (PubChem CID 13433274) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is cycloheptylthiourea.

Molecular Properties

Compound Namecycloheptylthiourea
PubChem CID13433274
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Namecycloheptylthiourea
SMILESNC(=S)NC1CCCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11)
InChIKeyWBNUBZZHHXFAGK-UHFFFAOYSA-N
XLogP1.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloheptylthiourea?
The IUPAC name of cycloheptylthiourea (CID 13433274) is cycloheptylthiourea.
What is the SMILES notation for cycloheptylthiourea?
The canonical SMILES for cycloheptylthiourea is NC(=S)NC1CCCCCC1.
What is the InChIKey of cycloheptylthiourea?
The InChIKey is WBNUBZZHHXFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11).
What are the key properties of cycloheptylthiourea?
cycloheptylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylthiourea is sourced from PubChem (CID 13433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).