N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide

C14H14ClN5OS2 — CID 9071789

IUPACN-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCNC(=S)N/N=C\c1csc(N(C(C)=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H14ClN5OS2/c1-9(21)20(12-5-3-4-10(15)6-12)14-18-11(8-23-14)7-17-19-13(22)16-2/h3-8H,1-2H3,(H2,16,19,22)/b17-7-
InChIKeyUJSVGWNQPGOSOO-IDUWFGFVSA-N
MW367.89 g/mol
LogP2.91
Rot. Bonds4

About N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide

N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 9071789) has the molecular formula C14H14ClN5OS2 and a molecular weight of 367.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID9071789
Molecular FormulaC14H14ClN5OS2
Molecular Weight367.89 g/mol
Exact Mass367.03
IUPAC NameN-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCNC(=S)N/N=C\c1csc(N(C(C)=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H14ClN5OS2/c1-9(21)20(12-5-3-4-10(15)6-12)14-18-11(8-23-14)7-17-19-13(22)16-2/h3-8H,1-2H3,(H2,16,19,22)/b17-7-
InChIKeyUJSVGWNQPGOSOO-IDUWFGFVSA-N
XLogP2.91
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.89
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide (CID 9071789) is N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide is CNC(=S)N/N=C\c1csc(N(C(C)=O)c2cccc(Cl)c2)n1.
What is the InChIKey of N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UJSVGWNQPGOSOO-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H14ClN5OS2/c1-9(21)20(12-5-3-4-10(15)6-12)14-18-11(8-23-14)7-17-19-13(22)16-2/h3-8H,1-2H3,(H2,16,19,22)/b17-7-.
What are the key properties of N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide?
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 367.89 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 9071789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).