1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea

C16H22N2OS — CID 2140693

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C16H22N2OS/c1-19-15-9-5-8-14(12-15)18-16(20)17-11-10-13-6-3-2-4-7-13/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H2,17,18,20)
InChIKeyPJAONFPWTXJRFG-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.87
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 2140693) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID2140693
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C16H22N2OS/c1-19-15-9-5-8-14(12-15)18-16(20)17-11-10-13-6-3-2-4-7-13/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H2,17,18,20)
InChIKeyPJAONFPWTXJRFG-UHFFFAOYSA-N
XLogP3.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
3-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxyphenyl)propanamide
CID 109014919
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)urea
CID 60577328
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100601941
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 2140693) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCC2=CCCCC2)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is PJAONFPWTXJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-15-9-5-8-14(12-15)18-16(20)17-11-10-13-6-3-2-4-7-13/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 290.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 2140693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).