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

C18H20N4O5S2 — CID 2119202

IUPAC1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N4O5S2/c1-2-19-18(28)21-20-17(23)12-3-5-13(6-4-12)22-29(24,25)14-7-8-15-16(11-14)27-10-9-26-15/h3-8,11,22H,2,9-10H2,1H3,(H,20,23)(H2,19,21,28)
InChIKeyBXFNWIACHOXZSL-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.39
Rot. Bonds5

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

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea (PubChem CID 2119202) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
PubChem CID2119202
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N4O5S2/c1-2-19-18(28)21-20-17(23)12-3-5-13(6-4-12)22-29(24,25)14-7-8-15-16(11-14)27-10-9-26-15/h3-8,11,22H,2,9-10H2,1H3,(H,20,23)(H2,19,21,28)
InChIKeyBXFNWIACHOXZSL-UHFFFAOYSA-N
XLogP1.39
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064921
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea (CID 2119202) is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea?
The InChIKey is BXFNWIACHOXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-2-19-18(28)21-20-17(23)12-3-5-13(6-4-12)22-29(24,25)14-7-8-15-16(11-14)27-10-9-26-15/h3-8,11,22H,2,9-10H2,1H3,(H,20,23)(H2,19,21,28).
What are the key properties of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea?
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea has a molecular weight of 436.52 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea is sourced from PubChem (CID 2119202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).