1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine

C7H12N2S — CID 70422302

IUPAC1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
SMILESCSC1(N)C=CC=C(N)C1
InChIInChI=1S/C7H12N2S/c1-10-7(9)4-2-3-6(8)5-7/h2-4H,5,8-9H2,1H3
InChIKeyUUMDKGMEHWBZQB-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.81
Rot. Bonds1

About 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine

1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 70422302) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
PubChem CID70422302
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
SMILESCSC1(N)C=CC=C(N)C1
InChIInChI=1S/C7H12N2S/c1-10-7(9)4-2-3-6(8)5-7/h2-4H,5,8-9H2,1H3
InChIKeyUUMDKGMEHWBZQB-UHFFFAOYSA-N
XLogP0.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine
CID 67882590
2-Methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
CID 67895909
5-Methylsulfanylcyclohexa-1,5-dien-1-amine
CID 117956757
3-Methylsulfanylcyclohexa-1,5-dien-1-amine
CID 141914628
Ethane;2-methylsulfanylcyclohexa-1,5-dien-1-amine
CID 143902098
2-Methylsulfanylcyclohexa-1,5-dien-1-amine
CID 143902099
Methane;4-methylsulfanylcyclohexa-1,3-dien-1-amine
CID 144669288
4-Methylsulfanylcyclohexa-1,3-dien-1-amine
CID 144669289
4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine
CID 145217295
4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine
CID 145217319
6-Methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine
CID 151819339
1-Methylsulfanylcyclohexa-2,4-dien-1-amine
CID 153874654

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine (CID 70422302) is 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine is CSC1(N)C=CC=C(N)C1.
What is the InChIKey of 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is UUMDKGMEHWBZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-10-7(9)4-2-3-6(8)5-7/h2-4H,5,8-9H2,1H3.
What are the key properties of 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 156.25 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 70422302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).