1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea

C19H22N2O2S — CID 100647673

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H22N2O2S/c1-12-4-6-16(13(2)10-12)14(3)20-19(24)21-15-5-7-17-18(11-15)23-9-8-22-17/h4-7,10-11,14H,8-9H2,1-3H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyFKPQGXXTQFXVCX-AWEZNQCLSA-N
MW342.46 g/mol
LogP4.12
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea (PubChem CID 100647673) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
PubChem CID100647673
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H22N2O2S/c1-12-4-6-16(13(2)10-12)14(3)20-19(24)21-15-5-7-17-18(11-15)23-9-8-22-17/h4-7,10-11,14H,8-9H2,1-3H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyFKPQGXXTQFXVCX-AWEZNQCLSA-N
XLogP4.12
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.12
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215789
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99132998

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea (CID 100647673) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea is Cc1ccc([C@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is FKPQGXXTQFXVCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-4-6-16(13(2)10-12)14(3)20-19(24)21-15-5-7-17-18(11-15)23-9-8-22-17/h4-7,10-11,14H,8-9H2,1-3H3,(H2,20,21,24)/t14-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 342.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100647673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).