N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine

C9H14N2O3S — CID 81171423

IUPACN-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2ccon2)CC1
InChIInChI=1S/C9H14N2O3S/c12-15(13)5-2-8(3-6-15)10-7-9-1-4-14-11-9/h1,4,8,10H,2-3,5-7H2
InChIKeySSGMARSIHWKARA-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.34
Rot. Bonds3

About N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine

N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine (PubChem CID 81171423) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine
PubChem CID81171423
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2ccon2)CC1
InChIInChI=1S/C9H14N2O3S/c12-15(13)5-2-8(3-6-15)10-7-9-1-4-14-11-9/h1,4,8,10H,2-3,5-7H2
InChIKeySSGMARSIHWKARA-UHFFFAOYSA-N
XLogP0.34
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-Oxazol-3-ylmethyl)piperazine
CID 4914503
N-[2-(isobutylsulfonyl)ethyl]isoxazole-3-carboxamide
CID 74231423
N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 116615683
2-[3-Methylbutan-2-yl(1,2-oxazol-3-ylmethyl)amino]ethanesulfonyl fluoride
CID 154881359
1-(1,2-Oxazol-3-ylmethanesulfonyl)piperazine
CID 54595726
3-(Thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 54024148
1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine
CID 70578236
N-(1,2-oxazol-3-ylmethyl)piperidine-4-sulfonamide
CID 81177337
3-(1,3-Thiazolidin-2-yl)-1,2-oxazole
CID 174317001
3-(2,3-Dihydro-1,3-thiazol-2-yl)-1,2-oxazole
CID 174317002
4-[(5-Methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide
CID 6927945
3-(Piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole
CID 7061658

Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine (CID 81171423) is N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2ccon2)CC1.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is SSGMARSIHWKARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c12-15(13)5-2-8(3-6-15)10-7-9-1-4-14-11-9/h1,4,8,10H,2-3,5-7H2.
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine?
N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 230.29 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 81171423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).