1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea

C10H18N2S — CID 3704223

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C10H18N2S/c1-11-10(13)12-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,11,12,13)
InChIKeyMAGIWDLBDLVZPP-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.97
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea (PubChem CID 3704223) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea
PubChem CID3704223
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C10H18N2S/c1-11-10(13)12-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,11,12,13)
InChIKeyMAGIWDLBDLVZPP-UHFFFAOYSA-N
XLogP1.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea (CID 3704223) is 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea is CNC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea?
The InChIKey is MAGIWDLBDLVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-11-10(13)12-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea has a molecular weight of 198.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-methylthiourea is sourced from PubChem (CID 3704223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).