1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C18H18N2O2S — CID 27516454

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21
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/h1-2,4,6,8-10,15H,3,5,7,11H2,(H2,19,20,23)/t15-/m0/s1
InChIKeyGTCLHLKVAVUMLL-HNNXBMFYSA-N
MW326.42 g/mol
LogP3.78
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 27516454) 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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
PubChem CID27516454
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21
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/h1-2,4,6,8-10,15H,3,5,7,11H2,(H2,19,20,23)/t15-/m0/s1
InChIKeyGTCLHLKVAVUMLL-HNNXBMFYSA-N
XLogP3.78
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 ≤ 53.78
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

1-(1,3-benzodioxol-5-yl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728417
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133154476
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2449357
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 27516454) is 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is S=C(Nc1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The InChIKey is GTCLHLKVAVUMLL-HNNXBMFYSA-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/h1-2,4,6,8-10,15H,3,5,7,11H2,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 326.42 g/mol, XLogP of 3.78, 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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 27516454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).