4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide

C16H12ClF3N4OS — CID 153379625

IUPAC4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/N(C(N)=S)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)23-14(25)9-1-4-11(5-2-9)24(8-21)15(22)26/h1-8,21H,(H2,22,26)(H,23,25)/b21-8+
InChIKeyMXUGAYSCQPVTAY-ODCIPOBUSA-N
MW400.81 g/mol
LogP4.27
Rot. Bonds4

About 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide

4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 153379625) has the molecular formula C16H12ClF3N4OS and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID153379625
Molecular FormulaC16H12ClF3N4OS
Molecular Weight400.81 g/mol
Exact Mass400.04
IUPAC Name4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/N(C(N)=S)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)23-14(25)9-1-4-11(5-2-9)24(8-21)15(22)26/h1-8,21H,(H2,22,26)(H,23,25)/b21-8+
InChIKeyMXUGAYSCQPVTAY-ODCIPOBUSA-N
XLogP4.27
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (CID 153379625) is 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C/N(C(N)=S)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MXUGAYSCQPVTAY-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H12ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)23-14(25)9-1-4-11(5-2-9)24(8-21)15(22)26/h1-8,21H,(H2,22,26)(H,23,25)/b21-8+.
What are the key properties of 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 400.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 153379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).