2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine

C12H23N5OS — CID 103086907

IUPAC2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCC(C)CNC(C)c1nnnn1C1CCS(=O)CC1
InChIInChI=1S/C12H23N5OS/c1-9(2)8-13-10(3)12-14-15-16-17(12)11-4-6-19(18)7-5-11/h9-11,13H,4-8H2,1-3H3
InChIKeySJKMFIYLEACLPY-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine

2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine (PubChem CID 103086907) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine
PubChem CID103086907
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCC(C)CNC(C)c1nnnn1C1CCS(=O)CC1
InChIInChI=1S/C12H23N5OS/c1-9(2)8-13-10(3)12-14-15-16-17(12)11-4-6-19(18)7-5-11/h9-11,13H,4-8H2,1-3H3
InChIKeySJKMFIYLEACLPY-UHFFFAOYSA-N
XLogP1.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(dicyclopropylmethyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085941
N-ethyl-1-[1-(oxan-4-yl)tetrazol-5-yl]ethanamine
CID 103085524
2-methyl-N-[1-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086634
N-[1-[1-(4-propylcyclohexyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085850
3-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-1,1-dipropylurea
CID 124730383
1-(1-cyclopentyltetrazol-5-yl)-N-methylethanamine
CID 103085419
N-[1-(1-tert-butyltetrazol-5-yl)ethyl]-2-methylpropan-1-amine
CID 103085250
N-ethyl-1-[1-(3-methylcyclobutyl)tetrazol-5-yl]ethanamine
CID 103086857
N-[1-[1-(3-methylcyclobutyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086859
N-[1-[1-(3-methylsulfanylcyclopentyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 114122719
N-(2-methoxyethyl)-1-[1-(thian-4-yl)tetrazol-5-yl]ethanamine
CID 103087012
N-[1-(1-cyclopropyltetrazol-5-yl)ethyl]-2,2-dimethylbutanamide
CID 86807912

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine (CID 103086907) is 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine is CC(C)CNC(C)c1nnnn1C1CCS(=O)CC1.
What is the InChIKey of 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine?
The InChIKey is SJKMFIYLEACLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-9(2)8-13-10(3)12-14-15-16-17(12)11-4-6-19(18)7-5-11/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine?
2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine has a molecular weight of 285.42 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[1-(1-oxothian-4-yl)tetrazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103086907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).