N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine

C13H20N6S — CID 62578094

IUPACN',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
SMILESCN(C)CCNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H20N6S/c1-18(2)10-8-14-9-11-20-13-15-16-17-19(13)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyFHBDWLVAAIVUBJ-UHFFFAOYSA-N
MW292.41 g/mol
LogP0.91
Rot. Bonds8

About N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine (PubChem CID 62578094) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
PubChem CID62578094
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC NameN',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
SMILESCN(C)CCNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H20N6S/c1-18(2)10-8-14-9-11-20-13-15-16-17-19(13)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyFHBDWLVAAIVUBJ-UHFFFAOYSA-N
XLogP0.91
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
CID 7573949
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-[5-[3-(dimethylamino)propylsulfanyl]tetrazol-1-yl]phenol
CID 115872263

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine (CID 62578094) is N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine is CN(C)CCNCCSc1nnnn1-c1ccccc1.
What is the InChIKey of N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine?
The InChIKey is FHBDWLVAAIVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-18(2)10-8-14-9-11-20-13-15-16-17-19(13)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine has a molecular weight of 292.41 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine is sourced from PubChem (CID 62578094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).