N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide

C17H13ClF3N5OS — CID 123493861

IUPACN-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(/N=N/c1cccc(Cl)c1)C(=O)NC(N)=S
InChIInChI=1S/C17H13ClF3N5OS/c18-11-2-1-3-12(8-11)25-26-14(15(27)24-16(23)28)13(22)9-4-6-10(7-5-9)17(19,20)21/h1-8,14,22H,(H3,23,24,27,28)/b22-13+,26-25+
InChIKeyTVJIHCQZIXAYBZ-BVHOLXRCSA-N
MW427.84 g/mol
LogP4.24
Rot. Bonds5

About N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide

N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 123493861) has the molecular formula C17H13ClF3N5OS and a molecular weight of 427.84 g/mol. Its IUPAC name is N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID123493861
Molecular FormulaC17H13ClF3N5OS
Molecular Weight427.84 g/mol
Exact Mass427.05
IUPAC NameN-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(/N=N/c1cccc(Cl)c1)C(=O)NC(N)=S
InChIInChI=1S/C17H13ClF3N5OS/c18-11-2-1-3-12(8-11)25-26-14(15(27)24-16(23)28)13(22)9-4-6-10(7-5-9)17(19,20)21/h1-8,14,22H,(H3,23,24,27,28)/b22-13+,26-25+
InChIKeyTVJIHCQZIXAYBZ-BVHOLXRCSA-N
XLogP4.24
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide (CID 123493861) is N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(/N=N/c1cccc(Cl)c1)C(=O)NC(N)=S.
What is the InChIKey of N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is TVJIHCQZIXAYBZ-BVHOLXRCSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS/c18-11-2-1-3-12(8-11)25-26-14(15(27)24-16(23)28)13(22)9-4-6-10(7-5-9)17(19,20)21/h1-8,14,22H,(H3,23,24,27,28)/b22-13+,26-25+.
What are the key properties of N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide?
N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 427.84 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 123493861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).