3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine

C10H14N4S3 — CID 122707058

IUPAC3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine
SMILESCSCCC(Nc1nccs1)Nc1nccs1
InChIInChI=1S/C10H14N4S3/c1-15-5-2-8(13-9-11-3-6-16-9)14-10-12-4-7-17-10/h3-4,6-8H,2,5H2,1H3,(H,11,13)(H,12,14)
InChIKeyGNIXDTNKYBXYEH-UHFFFAOYSA-N
MW286.45 g/mol
LogP3.20
Rot. Bonds7

About 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine

3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine (PubChem CID 122707058) has the molecular formula C10H14N4S3 and a molecular weight of 286.45 g/mol. Its IUPAC name is 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine.

Molecular Properties

Compound Name3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine
PubChem CID122707058
Molecular FormulaC10H14N4S3
Molecular Weight286.45 g/mol
Exact Mass286.04
IUPAC Name3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine
SMILESCSCCC(Nc1nccs1)Nc1nccs1
InChIInChI=1S/C10H14N4S3/c1-15-5-2-8(13-9-11-3-6-16-9)14-10-12-4-7-17-10/h3-4,6-8H,2,5H2,1H3,(H,11,13)(H,12,14)
InChIKeyGNIXDTNKYBXYEH-UHFFFAOYSA-N
XLogP3.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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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
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CID 12707503
N-Ethyl-1,3-thiazol-2-amine
CID 13699275
N-cyclopropyl-1,3-thiazol-2-amine
CID 28517512
N,N'-di(thiazol-2-yl)ethane-1,1-diamine
CID 100047
Methanimidamide, N,N'-bis(2-thiazolyl)-
CID 2140730
N,N'-Di(thiazol-2-yl)formimidamide
CID 5640478
N-(1-Methylethyl)-2-thiazolamine
CID 2160964

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine?
The IUPAC name of 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine (CID 122707058) is 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine.
What is the SMILES notation for 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine?
The canonical SMILES for 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine is CSCCC(Nc1nccs1)Nc1nccs1.
What is the InChIKey of 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine?
The InChIKey is GNIXDTNKYBXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S3/c1-15-5-2-8(13-9-11-3-6-16-9)14-10-12-4-7-17-10/h3-4,6-8H,2,5H2,1H3,(H,11,13)(H,12,14).
What are the key properties of 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine?
3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine has a molecular weight of 286.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-N,1-N'-bis(1,3-thiazol-2-yl)propane-1,1-diamine is sourced from PubChem (CID 122707058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).