5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile

C8H11N3O2S — CID 131107664

IUPAC5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCCC(CO)Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C8H11N3O2S/c1-2-5(4-12)10-8-6(3-9)7(13)11-14-8/h5,10,12H,2,4H2,1H3,(H,11,13)
InChIKeyPCQRXMAEXWIEHX-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.49
Rot. Bonds4

About 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 131107664) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID131107664
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCCC(CO)Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C8H11N3O2S/c1-2-5(4-12)10-8-6(3-9)7(13)11-14-8/h5,10,12H,2,4H2,1H3,(H,11,13)
InChIKeyPCQRXMAEXWIEHX-UHFFFAOYSA-N
XLogP0.49
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 131107664) is 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile is CCC(CO)Nc1s[nH]c(=O)c1C#N.
What is the InChIKey of 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is PCQRXMAEXWIEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-5(4-12)10-8-6(3-9)7(13)11-14-8/h5,10,12H,2,4H2,1H3,(H,11,13).
What are the key properties of 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 131107664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).