N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide

C17H15N5O2S3 — CID 54571870

IUPACN-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)NCc1nc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cs1
InChIInChI=1S/C17H15N5O2S3/c1-10(23)18-7-14-19-12(8-26-14)13-9-27-17(20-13)22-16(25)21-15(24)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,20,21,22,24,25)
InChIKeyZXWHWRPXCYSJJI-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.03
Rot. Bonds5

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

N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide (PubChem CID 54571870) has the molecular formula C17H15N5O2S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
PubChem CID54571870
Molecular FormulaC17H15N5O2S3
Molecular Weight417.54 g/mol
Exact Mass417.04
IUPAC NameN-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)NCc1nc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cs1
InChIInChI=1S/C17H15N5O2S3/c1-10(23)18-7-14-19-12(8-26-14)13-9-27-17(20-13)22-16(25)21-15(24)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,20,21,22,24,25)
InChIKeyZXWHWRPXCYSJJI-UHFFFAOYSA-N
XLogP3.03
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 174335205
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]acetamide
CID 17100090
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
N-[6-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108739753
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23912060

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide (CID 54571870) is N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide is CC(=O)NCc1nc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cs1.
What is the InChIKey of N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The InChIKey is ZXWHWRPXCYSJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S3/c1-10(23)18-7-14-19-12(8-26-14)13-9-27-17(20-13)22-16(25)21-15(24)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,20,21,22,24,25).
What are the key properties of N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide?
N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide has a molecular weight of 417.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 54571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).