1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C17H22N2O2S — CID 5159776

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-11-14-6-7-15-16(10-14)21-12-20-15/h4,6-7,10H,1-3,5,8-9,11-12H2,(H2,18,19,22)
InChIKeyKXIDTLKABBPOTB-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.27
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 5159776) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID5159776
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-11-14-6-7-15-16(10-14)21-12-20-15/h4,6-7,10H,1-3,5,8-9,11-12H2,(H2,18,19,22)
InChIKeyKXIDTLKABBPOTB-UHFFFAOYSA-N
XLogP3.27
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113163204
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
1-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2210389
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 46247393

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 5159776) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is S=C(NCCC1=CCCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is KXIDTLKABBPOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-11-14-6-7-15-16(10-14)21-12-20-15/h4,6-7,10H,1-3,5,8-9,11-12H2,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 318.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 5159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).