1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea

C21H26N2O3S — CID 100680417

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1cccc(CCCNC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H26N2O3S/c1-15(2)26-18-7-3-5-16(13-18)6-4-10-22-21(27)23-17-8-9-19-20(14-17)25-12-11-24-19/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,22,23,27)
InChIKeyPSDIXKIPHQIVEN-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.16
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea (PubChem CID 100680417) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
PubChem CID100680417
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1cccc(CCCNC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H26N2O3S/c1-15(2)26-18-7-3-5-16(13-18)6-4-10-22-21(27)23-17-8-9-19-20(14-17)25-12-11-24-19/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,22,23,27)
InChIKeyPSDIXKIPHQIVEN-UHFFFAOYSA-N
XLogP4.16
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 43898327
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955901
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea (CID 100680417) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea is CC(C)Oc1cccc(CCCNC(=S)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea?
The InChIKey is PSDIXKIPHQIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(2)26-18-7-3-5-16(13-18)6-4-10-22-21(27)23-17-8-9-19-20(14-17)25-12-11-24-19/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea has a molecular weight of 386.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea is sourced from PubChem (CID 100680417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).