N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide

C12H11Cl3IN3OS — CID 92640914

IUPACN-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3IN3OS/c1-2-9(20)18-10(12(13,14)15)19-11(21)17-8-6-4-3-5-7(8)16/h2-6,10H,1H2,(H,18,20)(H2,17,19,21)/t10-/m0/s1
InChIKeyFFXFGIKBIHBRNR-JTQLQIEISA-N
MW478.57 g/mol
LogP3.58
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide

N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 92640914) has the molecular formula C12H11Cl3IN3OS and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
PubChem CID92640914
Molecular FormulaC12H11Cl3IN3OS
Molecular Weight478.57 g/mol
Exact Mass476.87
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3IN3OS/c1-2-9(20)18-10(12(13,14)15)19-11(21)17-8-6-4-3-5-7(8)16/h2-6,10H,1H2,(H,18,20)(H2,17,19,21)/t10-/m0/s1
InChIKeyFFXFGIKBIHBRNR-JTQLQIEISA-N
XLogP3.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 5063371
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92836395
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380677
N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 51414748
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide (CID 92640914) is N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide is C=CC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide?
The InChIKey is FFXFGIKBIHBRNR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11Cl3IN3OS/c1-2-9(20)18-10(12(13,14)15)19-11(21)17-8-6-4-3-5-7(8)16/h2-6,10H,1H2,(H,18,20)(H2,17,19,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide?
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 478.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 92640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).