N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

C20H18N4O2S2 — CID 174335205

IUPACN-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)Nc1cccc(C)c1-c1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H18N4O2S2/c1-12-7-6-10-15(21-13(2)25)17(12)16-11-28-20(22-16)24-19(27)23-18(26)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyZDHKTCCFMKXKPX-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.20
Rot. Bonds4

About N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (PubChem CID 174335205) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
PubChem CID174335205
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC NameN-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)Nc1cccc(C)c1-c1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H18N4O2S2/c1-12-7-6-10-15(21-13(2)25)17(12)16-11-28-20(22-16)24-19(27)23-18(26)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyZDHKTCCFMKXKPX-UHFFFAOYSA-N
XLogP4.20
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 54571870
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2285767
N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
CID 159176709
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 39038759
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568
N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
CID 17100090

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (CID 174335205) is N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is CC(=O)Nc1cccc(C)c1-c1csc(NC(=S)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The InChIKey is ZDHKTCCFMKXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12-7-6-10-15(21-13(2)25)17(12)16-11-28-20(22-16)24-19(27)23-18(26)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,21,25)(H2,22,23,24,26,27).
What are the key properties of N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 174335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).