1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea

C17H19N3O4S2 — CID 8603787

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19N3O4S2/c1-2-18-17(25)19-12-3-5-13(6-4-12)20-26(21,22)14-7-8-15-16(11-14)24-10-9-23-15/h3-8,11,20H,2,9-10H2,1H3,(H2,18,19,25)
InChIKeyUBTIHDPSITUYJE-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea (PubChem CID 8603787) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
PubChem CID8603787
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19N3O4S2/c1-2-18-17(25)19-12-3-5-13(6-4-12)20-26(21,22)14-7-8-15-16(11-14)24-10-9-23-15/h3-8,11,20H,2,9-10H2,1H3,(H2,18,19,25)
InChIKeyUBTIHDPSITUYJE-UHFFFAOYSA-N
XLogP2.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
CID 40954178

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea (CID 8603787) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea is CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea?
The InChIKey is UBTIHDPSITUYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-2-18-17(25)19-12-3-5-13(6-4-12)20-26(21,22)14-7-8-15-16(11-14)24-10-9-23-15/h3-8,11,20H,2,9-10H2,1H3,(H2,18,19,25).
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea has a molecular weight of 393.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea is sourced from PubChem (CID 8603787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).