4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine

C12H17N3S2 — CID 114096898

IUPAC4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NC1C2C3CCC(C3)C12
InChIInChI=1S/C12H17N3S2/c1-16-10-11(13)15-17-12(10)14-9-7-5-2-3-6(4-5)8(7)9/h5-9,14H,2-4H2,1H3,(H2,13,15)
InChIKeyQZDNPTRADCMZSW-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.90
Rot. Bonds3

About 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine

4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine (PubChem CID 114096898) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine
PubChem CID114096898
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NC1C2C3CCC(C3)C12
InChIInChI=1S/C12H17N3S2/c1-16-10-11(13)15-17-12(10)14-9-7-5-2-3-6(4-5)8(7)9/h5-9,14H,2-4H2,1H3,(H2,13,15)
InChIKeyQZDNPTRADCMZSW-UHFFFAOYSA-N
XLogP2.90
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine (CID 114096898) is 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NC1C2C3CCC(C3)C12.
What is the InChIKey of 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine?
The InChIKey is QZDNPTRADCMZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-16-10-11(13)15-17-12(10)14-9-7-5-2-3-6(4-5)8(7)9/h5-9,14H,2-4H2,1H3,(H2,13,15).
What are the key properties of 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine?
4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine has a molecular weight of 267.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-N-(3-tricyclo[3.2.1.02,4]octanyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 114096898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).