(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide

C11H12Cl2N4OS — CID 5332731

IUPAC(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(N)=S
InChIInChI=1S/C11H12Cl2N4OS/c1-6(16-17-11(14)19)4-10(18)15-9-3-2-7(12)5-8(9)13/h2-3,5H,4H2,1H3,(H,15,18)(H3,14,17,19)/b16-6+
InChIKeyLOTSMOUCQFPTBW-OMCISZLKSA-N
MW319.22 g/mol
LogP2.53
Rot. Bonds4

About (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide

(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide (PubChem CID 5332731) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide
PubChem CID5332731
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC Name(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(N)=S
InChIInChI=1S/C11H12Cl2N4OS/c1-6(16-17-11(14)19)4-10(18)15-9-3-2-7(12)5-8(9)13/h2-3,5H,4H2,1H3,(H,15,18)(H3,14,17,19)/b16-6+
InChIKeyLOTSMOUCQFPTBW-OMCISZLKSA-N
XLogP2.53
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide?
The IUPAC name of (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide (CID 5332731) is (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide.
What is the SMILES notation for (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide?
The canonical SMILES for (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide is C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(N)=S.
What is the InChIKey of (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide?
The InChIKey is LOTSMOUCQFPTBW-OMCISZLKSA-N. The full InChI is InChI=1S/C11H12Cl2N4OS/c1-6(16-17-11(14)19)4-10(18)15-9-3-2-7(12)5-8(9)13/h2-3,5H,4H2,1H3,(H,15,18)(H3,14,17,19)/b16-6+.
What are the key properties of (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide?
(3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide has a molecular weight of 319.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)butanamide is sourced from PubChem (CID 5332731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).