[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol

C11H18N2OS — CID 82509920

IUPAC[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol
SMILESCc1cc(CS)oc1CN1CCNCC1
InChIInChI=1S/C11H18N2OS/c1-9-6-10(8-15)14-11(9)7-13-4-2-12-3-5-13/h6,12,15H,2-5,7-8H2,1H3
InChIKeyAHMOFKISSPDJQJ-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.42
Rot. Bonds3

About [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol

[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol (PubChem CID 82509920) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol.

Molecular Properties

Compound Name[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol
PubChem CID82509920
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol
SMILESCc1cc(CS)oc1CN1CCNCC1
InChIInChI=1S/C11H18N2OS/c1-9-6-10(8-15)14-11(9)7-13-4-2-12-3-5-13/h6,12,15H,2-5,7-8H2,1H3
InChIKeyAHMOFKISSPDJQJ-UHFFFAOYSA-N
XLogP1.42
TPSA28.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
CID 43162328
[2-(piperazin-1-ylmethyl)furan-3-yl]methanethiol
CID 82508549
2,3-dimethyl-5-(piperazin-1-ylmethyl)aniline
CID 82509242
1-[(5-ethylfuran-2-yl)methyl]piperazine
CID 62346737
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
3-methoxy-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 96621570
1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
CID 65245916
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(5-bromofuran-2-yl)methyl]piperazine
CID 43143137
1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 178009376
methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
CID 117410910
7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 79601557

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol?
The IUPAC name of [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol (CID 82509920) is [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol.
What is the SMILES notation for [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol?
The canonical SMILES for [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol is Cc1cc(CS)oc1CN1CCNCC1.
What is the InChIKey of [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol?
The InChIKey is AHMOFKISSPDJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9-6-10(8-15)14-11(9)7-13-4-2-12-3-5-13/h6,12,15H,2-5,7-8H2,1H3.
What are the key properties of [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol?
[4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol has a molecular weight of 226.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(piperazin-1-ylmethyl)furan-2-yl]methanethiol is sourced from PubChem (CID 82509920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).