benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine

C18H18N2S — CID 175324621

IUPACbenzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine
SMILESNc1cccc(C23C=CC=CC2S3)c1N.c1ccccc1
InChIInChI=1S/C12H12N2S.C6H6/c13-9-5-3-4-8(11(9)14)12-7-2-1-6-10(12)15-12;1-2-4-6-5-3-1/h1-7,10H,13-14H2;1-6H
InChIKeyLSWNSFIDVRJJOF-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.97
Rot. Bonds1

About benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine

benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine (PubChem CID 175324621) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Namebenzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine
PubChem CID175324621
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Namebenzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine
SMILESNc1cccc(C23C=CC=CC2S3)c1N.c1ccccc1
InChIInChI=1S/C12H12N2S.C6H6/c13-9-5-3-4-8(11(9)14)12-7-2-1-6-10(12)15-12;1-2-4-6-5-3-1/h1-7,10H,13-14H2;1-6H
InChIKeyLSWNSFIDVRJJOF-UHFFFAOYSA-N
XLogP3.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine?
The IUPAC name of benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine (CID 175324621) is benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine.
What is the SMILES notation for benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine?
The canonical SMILES for benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine is Nc1cccc(C23C=CC=CC2S3)c1N.c1ccccc1.
What is the InChIKey of benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine?
The InChIKey is LSWNSFIDVRJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C6H6/c13-9-5-3-4-8(11(9)14)12-7-2-1-6-10(12)15-12;1-2-4-6-5-3-1/h1-7,10H,13-14H2;1-6H.
What are the key properties of benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine?
benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine has a molecular weight of 294.42 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 175324621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).