1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea

C21H26N2O2S — CID 2207383

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
SMILESCC[C@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O2S/c1-4-14(3)15-6-8-16(9-7-15)18(5-2)23-21(26)22-17-10-11-19-20(12-17)25-13-24-19/h6-12,14,18H,4-5,13H2,1-3H3,(H2,22,23,26)/t14-,18+/m0/s1
InChIKeyCKEKQRLYNKXZJM-KBXCAEBGSA-N
MW370.52 g/mol
LogP5.37
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea (PubChem CID 2207383) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
PubChem CID2207383
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
SMILESCC[C@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O2S/c1-4-14(3)15-6-8-16(9-7-15)18(5-2)23-21(26)22-17-10-11-19-20(12-17)25-13-24-19/h6-12,14,18H,4-5,13H2,1-3H3,(H2,22,23,26)/t14-,18+/m0/s1
InChIKeyCKEKQRLYNKXZJM-KBXCAEBGSA-N
XLogP5.37
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.37
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-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea (CID 2207383) is 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea is CC[C@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea?
The InChIKey is CKEKQRLYNKXZJM-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-14(3)15-6-8-16(9-7-15)18(5-2)23-21(26)22-17-10-11-19-20(12-17)25-13-24-19/h6-12,14,18H,4-5,13H2,1-3H3,(H2,22,23,26)/t14-,18+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea has a molecular weight of 370.52 g/mol, XLogP of 5.37, 6 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-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea is sourced from PubChem (CID 2207383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).