N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

C9H14N4O2S — CID 77059339

IUPACN-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)CCC(N)=NO)cs1
InChIInChI=1S/C9H14N4O2S/c1-6-11-7(5-16-6)9(14)13(2)4-3-8(10)12-15/h5,15H,3-4H2,1-2H3,(H2,10,12)
InChIKeyUIXFTIWHXNQOMF-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.66
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 77059339) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID77059339
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)CCC(N)=NO)cs1
InChIInChI=1S/C9H14N4O2S/c1-6-11-7(5-16-6)9(14)13(2)4-3-8(10)12-15/h5,15H,3-4H2,1-2H3,(H2,10,12)
InChIKeyUIXFTIWHXNQOMF-UHFFFAOYSA-N
XLogP0.66
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
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

N-(3-amino-3-hydroxyiminopropyl)-2-methyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 77059352
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2-methyl-1,3-thiazole-4-carboxamide
CID 77059342
N-(3-amino-3-hydroxyiminopropyl)-N-methylpyrazine-2-carboxamide
CID 76937052
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N,1-dimethylpyrazole-3-carboxamide
CID 103121328
N'-hydroxy-5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentanimidamide
CID 76930176
2-amino-N-[3-(dimethylamino)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63692953
N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 110647682
N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76930119
2-[(2-amino-2-oxoethyl)-(2-methyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 107433670
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
CID 6249988
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-methylthieno[3,2-b]thiophene-5-carboxamide
CID 80744655
N-(3-amino-3-hydroxyiminopropyl)-N-methylquinoline-8-carboxamide
CID 76951123

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (CID 77059339) is N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(C)CCC(N)=NO)cs1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is UIXFTIWHXNQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-6-11-7(5-16-6)9(14)13(2)4-3-8(10)12-15/h5,15H,3-4H2,1-2H3,(H2,10,12).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 242.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 77059339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).