1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea

C18H18N2O2S — CID 53489090

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H18N2O2S/c23-18(19-13-8-9-16-17(10-13)22-11-21-16)20-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-10H,1-2,4,6,11H2,(H2,19,20,23)
InChIKeyAUISJGJKWIHEEU-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.10
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea (PubChem CID 53489090) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
PubChem CID53489090
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H18N2O2S/c23-18(19-13-8-9-16-17(10-13)22-11-21-16)20-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-10H,1-2,4,6,11H2,(H2,19,20,23)
InChIKeyAUISJGJKWIHEEU-UHFFFAOYSA-N
XLogP4.10
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 26515849
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26516166
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728
1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
CID 162669713
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
CID 970340
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 17265962
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea (CID 53489090) is 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea is S=C(Nc1ccc2c(c1)OCO2)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea?
The InChIKey is AUISJGJKWIHEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c23-18(19-13-8-9-16-17(10-13)22-11-21-16)20-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7-10H,1-2,4,6,11H2,(H2,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea has a molecular weight of 326.42 g/mol, XLogP of 4.10, 2 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-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea is sourced from PubChem (CID 53489090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).