1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea

C19H21N3O4S2 — CID 8603795

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21N3O4S2/c1-2-10-20-19(27)21-14-4-6-15(7-5-14)22-28(23,24)16-8-9-17-18(13-16)26-12-3-11-25-17/h2,4-9,13,22H,1,3,10-12H2,(H2,20,21,27)
InChIKeyBZFWMDVABJGEPT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.12
Rot. Bonds6

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea (PubChem CID 8603795) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
PubChem CID8603795
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21N3O4S2/c1-2-10-20-19(27)21-14-4-6-15(7-5-14)22-28(23,24)16-8-9-17-18(13-16)26-12-3-11-25-17/h2,4-9,13,22H,1,3,10-12H2,(H2,20,21,27)
InChIKeyBZFWMDVABJGEPT-UHFFFAOYSA-N
XLogP3.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058526
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 25048632
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenoxy]acetamide
CID 25334983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea (CID 8603795) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea?
The InChIKey is BZFWMDVABJGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-2-10-20-19(27)21-14-4-6-15(7-5-14)22-28(23,24)16-8-9-17-18(13-16)26-12-3-11-25-17/h2,4-9,13,22H,1,3,10-12H2,(H2,20,21,27).
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea has a molecular weight of 419.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 8603795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).