1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea

C17H18N2O2S — CID 19649845

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-3-5-13(6-4-11)12(2)18-17(22)19-14-7-8-15-16(9-14)21-10-20-15/h3-9,12H,10H2,1-2H3,(H2,18,19,22)
InChIKeyOHHMIZWQQDSCOV-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.77
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea (PubChem CID 19649845) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
PubChem CID19649845
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-3-5-13(6-4-11)12(2)18-17(22)19-14-7-8-15-16(9-14)21-10-20-15/h3-9,12H,10H2,1-2H3,(H2,18,19,22)
InChIKeyOHHMIZWQQDSCOV-UHFFFAOYSA-N
XLogP3.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.77
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-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
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-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
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-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
CID 7085105
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea (CID 19649845) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The InChIKey is OHHMIZWQQDSCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-3-5-13(6-4-11)12(2)18-17(22)19-14-7-8-15-16(9-14)21-10-20-15/h3-9,12H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea has a molecular weight of 314.41 g/mol, XLogP of 3.77, 3 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-[1-(4-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 19649845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).