N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide

C14H11Cl3IN3OS2 — CID 18839573

IUPACN-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
SMILESO=C(NC(NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C14H11Cl3IN3OS2/c15-14(16,17)12(20-11(22)10-2-1-7-24-10)21-13(23)19-9-5-3-8(18)4-6-9/h1-7,12H,(H,20,22)(H2,19,21,23)
InChIKeyVTPVLHXRZXTVFK-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.77
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide

N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide (PubChem CID 18839573) has the molecular formula C14H11Cl3IN3OS2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
PubChem CID18839573
Molecular FormulaC14H11Cl3IN3OS2
Molecular Weight534.66 g/mol
Exact Mass532.85
IUPAC NameN-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
SMILESO=C(NC(NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C14H11Cl3IN3OS2/c15-14(16,17)12(20-11(22)10-2-1-7-24-10)21-13(23)19-9-5-3-8(18)4-6-9/h1-7,12H,(H,20,22)(H2,19,21,23)
InChIKeyVTPVLHXRZXTVFK-UHFFFAOYSA-N
XLogP4.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
CID 99692082
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide (CID 18839573) is N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide is O=C(NC(NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide?
The InChIKey is VTPVLHXRZXTVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3IN3OS2/c15-14(16,17)12(20-11(22)10-2-1-7-24-10)21-13(23)19-9-5-3-8(18)4-6-9/h1-7,12H,(H,20,22)(H2,19,21,23).
What are the key properties of N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide?
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 18839573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).