N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide

C12H12N4O2S — CID 76982250

IUPACN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1cscn1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H12N4O2S/c1-16(12(17)10-6-19-7-14-10)9-4-2-3-8(5-9)11(13)15-18/h2-7,18H,1H3,(H2,13,15)
InChIKeyZXDVVDPCWXMQIE-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.51
Rot. Bonds3

About N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 76982250) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID76982250
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1cscn1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H12N4O2S/c1-16(12(17)10-6-19-7-14-10)9-4-2-3-8(5-9)11(13)15-18/h2-7,18H,1H3,(H2,13,15)
InChIKeyZXDVVDPCWXMQIE-UHFFFAOYSA-N
XLogP1.51
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 76982250) is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(C(=O)c1cscn1)c1cccc(C(N)=NO)c1.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZXDVVDPCWXMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16(12(17)10-6-19-7-14-10)9-4-2-3-8(5-9)11(13)15-18/h2-7,18H,1H3,(H2,13,15).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 76982250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).