1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea

C17H18N2O4S — CID 21178788

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H18N2O4S/c1-20-12-4-6-14(21-2)13(10-12)19-17(24)18-11-3-5-15-16(9-11)23-8-7-22-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,24)
InChIKeyDAPJAYQBFGIKLE-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.28
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 21178788) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID21178788
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H18N2O4S/c1-20-12-4-6-14(21-2)13(10-12)19-17(24)18-11-3-5-15-16(9-11)23-8-7-22-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,24)
InChIKeyDAPJAYQBFGIKLE-UHFFFAOYSA-N
XLogP3.28
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143680
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea (CID 21178788) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is DAPJAYQBFGIKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-20-12-4-6-14(21-2)13(10-12)19-17(24)18-11-3-5-15-16(9-11)23-8-7-22-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 346.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 21178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).