1-cyclohexyl-3-methylthiourea

C8H16N2S — CID 2725495

IUPAC1-cyclohexyl-3-methylthiourea
SMILESCNC(=S)NC1CCCCC1
InChIInChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyPRAZUYSYQSKVQL-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.41
Rot. Bonds1

About 1-cyclohexyl-3-methylthiourea

1-cyclohexyl-3-methylthiourea (PubChem CID 2725495) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-cyclohexyl-3-methylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-methylthiourea
PubChem CID2725495
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-cyclohexyl-3-methylthiourea
SMILESCNC(=S)NC1CCCCC1
InChIInChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyPRAZUYSYQSKVQL-UHFFFAOYSA-N
XLogP1.41
TPSA24.06 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 ≤ 51.41
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 1-cyclohexyl-3-methylthiourea?
The IUPAC name of 1-cyclohexyl-3-methylthiourea (CID 2725495) is 1-cyclohexyl-3-methylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-methylthiourea?
The canonical SMILES for 1-cyclohexyl-3-methylthiourea is CNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-methylthiourea?
The InChIKey is PRAZUYSYQSKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11).
What are the key properties of 1-cyclohexyl-3-methylthiourea?
1-cyclohexyl-3-methylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methylthiourea is sourced from PubChem (CID 2725495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).