cyclohexylmethylthiourea

C8H16N2S — CID 11829924

IUPACcyclohexylmethylthiourea
SMILESNC(=S)NCC1CCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,9,10,11)
InChIKeyGZZUQNWMRFWSAD-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.40
Rot. Bonds2

About cyclohexylmethylthiourea

cyclohexylmethylthiourea (PubChem CID 11829924) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is cyclohexylmethylthiourea.

Molecular Properties

Compound Namecyclohexylmethylthiourea
PubChem CID11829924
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Namecyclohexylmethylthiourea
SMILESNC(=S)NCC1CCCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,9,10,11)
InChIKeyGZZUQNWMRFWSAD-UHFFFAOYSA-N
XLogP1.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.40
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 cyclohexylmethylthiourea?
The IUPAC name of cyclohexylmethylthiourea (CID 11829924) is cyclohexylmethylthiourea.
What is the SMILES notation for cyclohexylmethylthiourea?
The canonical SMILES for cyclohexylmethylthiourea is NC(=S)NCC1CCCCC1.
What is the InChIKey of cyclohexylmethylthiourea?
The InChIKey is GZZUQNWMRFWSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,9,10,11).
What are the key properties of cyclohexylmethylthiourea?
cyclohexylmethylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethylthiourea is sourced from PubChem (CID 11829924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).