benzenesulfinylbenzene;1,1-diaminourea

C13H16N4O2S — CID 174862633

IUPACbenzenesulfinylbenzene;1,1-diaminourea
SMILESNC(=O)N(N)N.O=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10OS.CH6N4O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(6)5(3)4/h1-10H;3-4H2,(H2,2,6)
InChIKeyABZSUXJHALDXTF-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.97
Rot. Bonds2

About benzenesulfinylbenzene;1,1-diaminourea

benzenesulfinylbenzene;1,1-diaminourea (PubChem CID 174862633) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is benzenesulfinylbenzene;1,1-diaminourea.

Molecular Properties

Compound Namebenzenesulfinylbenzene;1,1-diaminourea
PubChem CID174862633
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Namebenzenesulfinylbenzene;1,1-diaminourea
SMILESNC(=O)N(N)N.O=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10OS.CH6N4O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(6)5(3)4/h1-10H;3-4H2,(H2,2,6)
InChIKeyABZSUXJHALDXTF-UHFFFAOYSA-N
XLogP0.97
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
1,1-diaminourea;1-phenylethylbenzene
CID 174865335
1-(benzenesulfinyl)-4-fluorobenzene
CID 21200956
benzenesulfinylbenzene;trichloro(methyl)silane
CID 68863151
bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate
CID 139145467
benzenesulfinylurea
CID 18678947
4-(benzenesulfinyl)-2,6-dichloropyridine
CID 118642020
5-(benzenesulfinyl)pyrazine-2-carboxamide
CID 154324906
3-(benzenesulfinyl)benzamide;pyrrolidine
CID 143667202
4-(benzenesulfinyl)benzaldehyde
CID 11031685
amino(benzhydryl)carbamic acid
CID 135383570
1,1-diphenylurea
CID 174849888

Frequently Asked Questions

What is the IUPAC name of benzenesulfinylbenzene;1,1-diaminourea?
The IUPAC name of benzenesulfinylbenzene;1,1-diaminourea (CID 174862633) is benzenesulfinylbenzene;1,1-diaminourea.
What is the SMILES notation for benzenesulfinylbenzene;1,1-diaminourea?
The canonical SMILES for benzenesulfinylbenzene;1,1-diaminourea is NC(=O)N(N)N.O=S(c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfinylbenzene;1,1-diaminourea?
The InChIKey is ABZSUXJHALDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS.CH6N4O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(6)5(3)4/h1-10H;3-4H2,(H2,2,6).
What are the key properties of benzenesulfinylbenzene;1,1-diaminourea?
benzenesulfinylbenzene;1,1-diaminourea has a molecular weight of 292.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinylbenzene;1,1-diaminourea is sourced from PubChem (CID 174862633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).