1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea

C14H12N4O6S2 — CID 17374353

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12N4O6S2/c19-18(20)10-2-4-11(5-3-10)26(21,22)17-16-14(25)15-9-1-6-12-13(7-9)24-8-23-12/h1-7,17H,8H2,(H2,15,16,25)
InChIKeyHYOZRBPHGFQPCE-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.50
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea (PubChem CID 17374353) has the molecular formula C14H12N4O6S2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea
PubChem CID17374353
Molecular FormulaC14H12N4O6S2
Molecular Weight396.41 g/mol
Exact Mass396.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12N4O6S2/c19-18(20)10-2-4-11(5-3-10)26(21,22)17-16-14(25)15-9-1-6-12-13(7-9)24-8-23-12/h1-7,17H,8H2,(H2,15,16,25)
InChIKeyHYOZRBPHGFQPCE-UHFFFAOYSA-N
XLogP1.50
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728
1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
CID 2955578
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
CID 2206426
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea (CID 17374353) is 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea is O=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea?
The InChIKey is HYOZRBPHGFQPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6S2/c19-18(20)10-2-4-11(5-3-10)26(21,22)17-16-14(25)15-9-1-6-12-13(7-9)24-8-23-12/h1-7,17H,8H2,(H2,15,16,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea has a molecular weight of 396.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea is sourced from PubChem (CID 17374353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).