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

C22H37N3O2S — CID 17376718

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
SMILESCCCCCN(CCCCC)CC(C)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H37N3O2S/c1-4-6-8-12-25(13-9-7-5-2)17-18(3)23-22(28)24-19-10-11-20-21(16-19)27-15-14-26-20/h10-11,16,18H,4-9,12-15,17H2,1-3H3,(H2,23,24,28)
InChIKeyLJOQKEOCGHPMBE-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.82
Rot. Bonds12

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea (PubChem CID 17376718) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
PubChem CID17376718
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
SMILESCCCCCN(CCCCC)CC(C)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H37N3O2S/c1-4-6-8-12-25(13-9-7-5-2)17-18(3)23-22(28)24-19-10-11-20-21(16-19)27-15-14-26-20/h10-11,16,18H,4-9,12-15,17H2,1-3H3,(H2,23,24,28)
InChIKeyLJOQKEOCGHPMBE-UHFFFAOYSA-N
XLogP4.82
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.82
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
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-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea (CID 17376718) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea is CCCCCN(CCCCC)CC(C)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea?
The InChIKey is LJOQKEOCGHPMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-4-6-8-12-25(13-9-7-5-2)17-18(3)23-22(28)24-19-10-11-20-21(16-19)27-15-14-26-20/h10-11,16,18H,4-9,12-15,17H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea has a molecular weight of 407.62 g/mol, XLogP of 4.82, 12 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-[1-(dipentylamino)propan-2-yl]thiourea is sourced from PubChem (CID 17376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).