N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine

C13H22N6OS — CID 12797459

IUPACN-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine
SMILESCc1cc(CSCCNc2nnnn2C)oc1CN(C)C
InChIInChI=1S/C13H22N6OS/c1-10-7-11(20-12(10)8-18(2)3)9-21-6-5-14-13-15-16-17-19(13)4/h7H,5-6,8-9H2,1-4H3,(H,14,15,17)
InChIKeyMJXOTKBRFLRWBB-UHFFFAOYSA-N
MW310.43 g/mol
LogP1.52
Rot. Bonds8

About N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine

N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine (PubChem CID 12797459) has the molecular formula C13H22N6OS and a molecular weight of 310.43 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine
PubChem CID12797459
Molecular FormulaC13H22N6OS
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine
SMILESCc1cc(CSCCNc2nnnn2C)oc1CN(C)C
InChIInChI=1S/C13H22N6OS/c1-10-7-11(20-12(10)8-18(2)3)9-21-6-5-14-13-15-16-17-19(13)4/h7H,5-6,8-9H2,1-4H3,(H,14,15,17)
InChIKeyMJXOTKBRFLRWBB-UHFFFAOYSA-N
XLogP1.52
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine (CID 12797459) is N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine is Cc1cc(CSCCNc2nnnn2C)oc1CN(C)C.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine?
The InChIKey is MJXOTKBRFLRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6OS/c1-10-7-11(20-12(10)8-18(2)3)9-21-6-5-14-13-15-16-17-19(13)4/h7H,5-6,8-9H2,1-4H3,(H,14,15,17).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine?
N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine has a molecular weight of 310.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine is sourced from PubChem (CID 12797459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).