1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea

C12H22N2S — CID 142165446

IUPAC1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea
SMILESCCNC(=S)NCC1=C(CC)CCCC1
InChIInChI=1S/C12H22N2S/c1-3-10-7-5-6-8-11(10)9-14-12(15)13-4-2/h3-9H2,1-2H3,(H2,13,14,15)
InChIKeyIHKJRHPRYHAZRI-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.75
Rot. Bonds4

About 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea

1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea (PubChem CID 142165446) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea
PubChem CID142165446
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea
SMILESCCNC(=S)NCC1=C(CC)CCCC1
InChIInChI=1S/C12H22N2S/c1-3-10-7-5-6-8-11(10)9-14-12(15)13-4-2/h3-9H2,1-2H3,(H2,13,14,15)
InChIKeyIHKJRHPRYHAZRI-UHFFFAOYSA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.75
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-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea (CID 142165446) is 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea is CCNC(=S)NCC1=C(CC)CCCC1.
What is the InChIKey of 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea?
The InChIKey is IHKJRHPRYHAZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-10-7-5-6-8-11(10)9-14-12(15)13-4-2/h3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea?
1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea has a molecular weight of 226.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethylcyclohexen-1-yl)methyl]thiourea is sourced from PubChem (CID 142165446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).