N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

C11H21N5S2 — CID 107050245

IUPACN-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)C1CSCCS1
InChIInChI=1S/C11H21N5S2/c1-3-4-12-9(10-8-17-5-6-18-10)7-11-13-15-16(2)14-11/h9-10,12H,3-8H2,1-2H3
InChIKeyRGYMSVCAESGPFV-UHFFFAOYSA-N
MW287.46 g/mol
LogP0.97
Rot. Bonds6

About N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (PubChem CID 107050245) has the molecular formula C11H21N5S2 and a molecular weight of 287.46 g/mol. Its IUPAC name is N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
PubChem CID107050245
Molecular FormulaC11H21N5S2
Molecular Weight287.46 g/mol
Exact Mass287.12
IUPAC NameN-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)C1CSCCS1
InChIInChI=1S/C11H21N5S2/c1-3-4-12-9(10-8-17-5-6-18-10)7-11-13-15-16(2)14-11/h9-10,12H,3-8H2,1-2H3
InChIKeyRGYMSVCAESGPFV-UHFFFAOYSA-N
XLogP0.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
N-[1-cyclohexyl-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107048630
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961284
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 114530528
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
1-(1,4-dithian-2-yl)-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107042718
1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine
CID 79966723
2-[(2-methyltetrazol-5-yl)methyl]-N-propylbutan-1-amine
CID 107052925

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (CID 107050245) is N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1nnn(C)n1)C1CSCCS1.
What is the InChIKey of N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The InChIKey is RGYMSVCAESGPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S2/c1-3-4-12-9(10-8-17-5-6-18-10)7-11-13-15-16(2)14-11/h9-10,12H,3-8H2,1-2H3.
What are the key properties of N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine has a molecular weight of 287.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107050245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).