N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide

C19H20Cl3N5OS — CID 3093427

IUPACN-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N5OS/c1-2-6-16(28)24-17(19(20,21)22)25-18(29)23-13-9-11-15(12-10-13)27-26-14-7-4-3-5-8-14/h3-5,7-12,17H,2,6H2,1H3,(H,24,28)(H2,23,25,29)/b27-26+
InChIKeyULTCHVCSGSYBFV-CYYJNZCTSA-N
MW472.83 g/mol
LogP6.00
Rot. Bonds7

About N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide

N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 3093427) has the molecular formula C19H20Cl3N5OS and a molecular weight of 472.83 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide
PubChem CID3093427
Molecular FormulaC19H20Cl3N5OS
Molecular Weight472.83 g/mol
Exact Mass471.05
IUPAC NameN-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N5OS/c1-2-6-16(28)24-17(19(20,21)22)25-18(29)23-13-9-11-15(12-10-13)27-26-14-7-4-3-5-8-14/h3-5,7-12,17H,2,6H2,1H3,(H,24,28)(H2,23,25,29)/b27-26+
InChIKeyULTCHVCSGSYBFV-CYYJNZCTSA-N
XLogP6.00
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide (CID 3093427) is N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide is CCCC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is ULTCHVCSGSYBFV-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H20Cl3N5OS/c1-2-6-16(28)24-17(19(20,21)22)25-18(29)23-13-9-11-15(12-10-13)27-26-14-7-4-3-5-8-14/h3-5,7-12,17H,2,6H2,1H3,(H,24,28)(H2,23,25,29)/b27-26+.
What are the key properties of N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide?
N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 472.83 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 3093427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).