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

C21H21N3O2S2 — CID 2283270

IUPAC3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C21H21N3O2S2/c1-2-3-12-26-17-11-7-10-16(13-17)19(25)23-20(27)24-21-22-18(14-28-21)15-8-5-4-6-9-15/h4-11,13-14H,2-3,12H2,1H3,(H2,22,23,24,25,27)
InChIKeyKPNBZPQDLHKVMX-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.12
Rot. Bonds7

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

3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 2283270) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID2283270
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C21H21N3O2S2/c1-2-3-12-26-17-11-7-10-16(13-17)19(25)23-20(27)24-21-22-18(14-28-21)15-8-5-4-6-9-15/h4-11,13-14H,2-3,12H2,1H3,(H2,22,23,24,25,27)
InChIKeyKPNBZPQDLHKVMX-UHFFFAOYSA-N
XLogP5.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
3-butoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 3524855
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 2283270) is 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is KPNBZPQDLHKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-2-3-12-26-17-11-7-10-16(13-17)19(25)23-20(27)24-21-22-18(14-28-21)15-8-5-4-6-9-15/h4-11,13-14H,2-3,12H2,1H3,(H2,22,23,24,25,27).
What are the key properties of 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2283270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).