1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine

C12H15N5O2S — CID 63910839

IUPAC1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESO=S1(=O)CCCC(Nc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C12H15N5O2S/c18-20(19)7-1-2-11(8-20)14-10-3-5-12(6-4-10)17-9-13-15-16-17/h3-6,9,11,14H,1-2,7-8H2
InChIKeyMYYSXEUOTUPHJW-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.65
Rot. Bonds3

About 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine

1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine (PubChem CID 63910839) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine
PubChem CID63910839
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESO=S1(=O)CCCC(Nc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C12H15N5O2S/c18-20(19)7-1-2-11(8-20)14-10-3-5-12(6-4-10)17-9-13-15-16-17/h3-6,9,11,14H,1-2,7-8H2
InChIKeyMYYSXEUOTUPHJW-UHFFFAOYSA-N
XLogP0.65
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxycyclobutyl)-4-(tetrazol-1-yl)aniline
CID 104869019
1,1-dioxo-N-[2-(tetrazol-1-yl)phenyl]thiolan-3-amine
CID 63162681
1-propyl-N-[4-(tetrazol-1-yl)phenyl]piperidin-4-amine
CID 28621696
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
CID 63909870
N-[4-(tetrazol-1-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121645
5-[(1,1-dioxothian-3-yl)amino]-1-ethylpyridin-2-one
CID 63923225
4-[(1,1-dioxothian-3-yl)amino]pyridine-2-carboxamide
CID 63923173
tert-butyl 4-[4-(tetrazol-1-yl)anilino]piperidine-1-carboxylate
CID 18539221
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine (CID 63910839) is 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine is O=S1(=O)CCCC(Nc2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine?
The InChIKey is MYYSXEUOTUPHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c18-20(19)7-1-2-11(8-20)14-10-3-5-12(6-4-10)17-9-13-15-16-17/h3-6,9,11,14H,1-2,7-8H2.
What are the key properties of 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine?
1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine has a molecular weight of 293.35 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(tetrazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 63910839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).