2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine

C9H12N4S4 — CID 122707063

IUPAC2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine
SMILESCSSCC(Nc1nccs1)Nc1nccs1
InChIInChI=1S/C9H12N4S4/c1-14-17-6-7(12-8-10-2-4-15-8)13-9-11-3-5-16-9/h2-5,7H,6H2,1H3,(H,10,12)(H,11,13)
InChIKeyBQONLCOAPQHUQU-UHFFFAOYSA-N
MW304.49 g/mol
LogP3.46
Rot. Bonds7

About 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine

2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine (PubChem CID 122707063) has the molecular formula C9H12N4S4 and a molecular weight of 304.49 g/mol. Its IUPAC name is 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine.

Molecular Properties

Compound Name2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine
PubChem CID122707063
Molecular FormulaC9H12N4S4
Molecular Weight304.49 g/mol
Exact Mass303.99
IUPAC Name2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine
SMILESCSSCC(Nc1nccs1)Nc1nccs1
InChIInChI=1S/C9H12N4S4/c1-14-17-6-7(12-8-10-2-4-15-8)13-9-11-3-5-16-9/h2-5,7H,6H2,1H3,(H,10,12)(H,11,13)
InChIKeyBQONLCOAPQHUQU-UHFFFAOYSA-N
XLogP3.46
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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N-methyl-1,3-thiazol-2-amine
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2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
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Guanidine, N-(1,1-dimethylethyl)-N',N''-bis(2-thiazolyl)-
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Urea, 1-methyl-3-(2-thiazolyl)-2-thio-
CID 3037328
1,3-Bis(1,3-thiazol-2-YL)urea
CID 12995505
N-propyl-1,3-thiazol-2-amine
CID 12707503
N-Ethyl-1,3-thiazol-2-amine
CID 13699275
N,N'-Di-2-thiazolylethylenediamine
CID 100047
Methanimidamide, N,N'-bis(2-thiazolyl)-
CID 2140730
1,3-Thiazol-2-ylthiourea
CID 2771008

Frequently Asked Questions

What is the IUPAC name of 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine?
The IUPAC name of 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine (CID 122707063) is 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine.
What is the SMILES notation for 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine?
The canonical SMILES for 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine is CSSCC(Nc1nccs1)Nc1nccs1.
What is the InChIKey of 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine?
The InChIKey is BQONLCOAPQHUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S4/c1-14-17-6-7(12-8-10-2-4-15-8)13-9-11-3-5-16-9/h2-5,7H,6H2,1H3,(H,10,12)(H,11,13).
What are the key properties of 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine?
2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine has a molecular weight of 304.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyldisulfanyl)-1-N,1-N'-bis(1,3-thiazol-2-yl)ethane-1,1-diamine is sourced from PubChem (CID 122707063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).