N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide

C8H12N4O2S — CID 77059386

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(C)C(N)=NO)cs1
InChIInChI=1S/C8H12N4O2S/c1-4(7(9)12-14)10-8(13)6-3-15-5(2)11-6/h3-4,14H,1-2H3,(H2,9,12)(H,10,13)
InChIKeyCLZGOUOALBGWRY-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.32
Rot. Bonds3

About N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 77059386) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID77059386
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(C)C(N)=NO)cs1
InChIInChI=1S/C8H12N4O2S/c1-4(7(9)12-14)10-8(13)6-3-15-5(2)11-6/h3-4,14H,1-2H3,(H2,9,12)(H,10,13)
InChIKeyCLZGOUOALBGWRY-UHFFFAOYSA-N
XLogP0.32
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
N-[(2S)-1-aminopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 131019261
N-(4-hydroxybutan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 81048571
N-(1-hydroxy-4-methylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 103750834
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
[(2-methyl-1,3-thiazole-4-carbonyl)amino]thiourea
CID 65214512
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 103920000
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 106356098

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide (CID 77059386) is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC(C)C(N)=NO)cs1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is CLZGOUOALBGWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-4(7(9)12-14)10-8(13)6-3-15-5(2)11-6/h3-4,14H,1-2H3,(H2,9,12)(H,10,13).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 228.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 77059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).