(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine

C12H15N7S — CID 95787457

IUPAC(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1nccn2nnnc12)c1cccs1
InChIInChI=1S/C12H15N7S/c1-18(2)9(10-4-3-7-20-10)8-14-11-12-15-16-17-19(12)6-5-13-11/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyKEPBKBRDNPMXCN-VIFPVBQESA-N
MW289.37 g/mol
LogP1.30
Rot. Bonds5

About (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine

(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 95787457) has the molecular formula C12H15N7S and a molecular weight of 289.37 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine
PubChem CID95787457
Molecular FormulaC12H15N7S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1nccn2nnnc12)c1cccs1
InChIInChI=1S/C12H15N7S/c1-18(2)9(10-4-3-7-20-10)8-14-11-12-15-16-17-19(12)6-5-13-11/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyKEPBKBRDNPMXCN-VIFPVBQESA-N
XLogP1.30
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine (CID 95787457) is (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine is CN(C)[C@@H](CNc1nccn2nnnc12)c1cccs1.
What is the InChIKey of (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is KEPBKBRDNPMXCN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N7S/c1-18(2)9(10-4-3-7-20-10)8-14-11-12-15-16-17-19(12)6-5-13-11/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine?
(1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 289.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-N'-(tetrazolo[1,5-a]pyrazin-8-yl)-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 95787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).