5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine

C13H15N3S2 — CID 103364090

IUPAC5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1Cc2ccccc21
InChIInChI=1S/C13H15N3S2/c1-17-11-12(14)16-18-13(11)15-7-9-6-8-4-2-3-5-10(8)9/h2-5,9,15H,6-7H2,1H3,(H2,14,16)
InChIKeyZDVIMHVDNXOHDE-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.20
Rot. Bonds4

About 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine

5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine (PubChem CID 103364090) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
PubChem CID103364090
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1Cc2ccccc21
InChIInChI=1S/C13H15N3S2/c1-17-11-12(14)16-18-13(11)15-7-9-6-8-4-2-3-5-10(8)9/h2-5,9,15H,6-7H2,1H3,(H2,14,16)
InChIKeyZDVIMHVDNXOHDE-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine with MolForge

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Related Compounds

5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278553
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80986975
ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
CID 66407798
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methylpyridine-2,4-diamine
CID 83266351
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-1,3-thiazol-2-amine
CID 79399487
3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
CID 66396181
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155990
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 80790072
5-N-[(3-ethyl-2-pyridinyl)methyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103364900
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127

Frequently Asked Questions

What is the IUPAC name of 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine (CID 103364090) is 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCC1Cc2ccccc21.
What is the InChIKey of 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The InChIKey is ZDVIMHVDNXOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-17-11-12(14)16-18-13(11)15-7-9-6-8-4-2-3-5-10(8)9/h2-5,9,15H,6-7H2,1H3,(H2,14,16).
What are the key properties of 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine has a molecular weight of 277.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).