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

C11H20N2S — CID 142165440

IUPAC1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea
SMILESCCNC(=S)NCC1C=C(C)CCC1
InChIInChI=1S/C11H20N2S/c1-3-12-11(14)13-8-10-6-4-5-9(2)7-10/h7,10H,3-6,8H2,1-2H3,(H2,12,13,14)
InChIKeyWIJOJYOHDZVUIA-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.22
Rot. Bonds3

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

1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea (PubChem CID 142165440) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea
PubChem CID142165440
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea
SMILESCCNC(=S)NCC1C=C(C)CCC1
InChIInChI=1S/C11H20N2S/c1-3-12-11(14)13-8-10-6-4-5-9(2)7-10/h7,10H,3-6,8H2,1-2H3,(H2,12,13,14)
InChIKeyWIJOJYOHDZVUIA-UHFFFAOYSA-N
XLogP2.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.22
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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Related Compounds

N-(2-Cyclohex-1-en-1-ylethyl)thiourea
CID 54415384
3-[2-(Cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea
CID 2737948
N-methyl-N'-2-(1-cyclohexenyl)ethylthiourea
CID 3704223
1-[2-(Cyclohexen-1-yl)ethyl]-3-(2-methylpropyl)thiourea
CID 4564694
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-propan-2-ylthiourea
CID 16085837
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-pentan-3-ylthiourea
CID 16085838
1-cyclohexyl-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 16085839
1-(2-Hydroxyethyl)-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea
CID 9813351
4-[(2-Methylcyclohex-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11543017
2H-Imidazole-2-thione, 4-[(2-ethyl-2-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 11572105
4-[(4-Methylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986059
2H-Imidazole-2-thione, 4-[(4-ethyl-3-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 21986160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea (CID 142165440) is 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea is CCNC(=S)NCC1C=C(C)CCC1.
What is the InChIKey of 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea?
The InChIKey is WIJOJYOHDZVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-12-11(14)13-8-10-6-4-5-9(2)7-10/h7,10H,3-6,8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea?
1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea has a molecular weight of 212.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea is sourced from PubChem (CID 142165440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).