aminothiourea;benzenesulfonylbenzene

C13H15N3O2S2 — CID 159260288

IUPACaminothiourea;benzenesulfonylbenzene
SMILESNNC(N)=S.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.CH5N3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(5)4-3/h1-10H;3H2,(H3,2,4,5)
InChIKeyKWKNHUBPKKOQBR-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.21
Rot. Bonds2

About aminothiourea;benzenesulfonylbenzene

aminothiourea;benzenesulfonylbenzene (PubChem CID 159260288) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is aminothiourea;benzenesulfonylbenzene.

Molecular Properties

Compound Nameaminothiourea;benzenesulfonylbenzene
PubChem CID159260288
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Nameaminothiourea;benzenesulfonylbenzene
SMILESNNC(N)=S.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.CH5N3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(5)4-3/h1-10H;3H2,(H3,2,4,5)
InChIKeyKWKNHUBPKKOQBR-UHFFFAOYSA-N
XLogP1.21
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310
1,2-bis(benzenesulfonyl)benzene
CID 19980733
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
aminothiourea;phenyl carbamate
CID 174929265
2-amino-3-(benzenesulfonyl)benzamide
CID 66736112
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
CID 71416027
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381

Frequently Asked Questions

What is the IUPAC name of aminothiourea;benzenesulfonylbenzene?
The IUPAC name of aminothiourea;benzenesulfonylbenzene (CID 159260288) is aminothiourea;benzenesulfonylbenzene.
What is the SMILES notation for aminothiourea;benzenesulfonylbenzene?
The canonical SMILES for aminothiourea;benzenesulfonylbenzene is NNC(N)=S.O=S(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of aminothiourea;benzenesulfonylbenzene?
The InChIKey is KWKNHUBPKKOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S.CH5N3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(5)4-3/h1-10H;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;benzenesulfonylbenzene?
aminothiourea;benzenesulfonylbenzene has a molecular weight of 309.42 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;benzenesulfonylbenzene is sourced from PubChem (CID 159260288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).