N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide

C16H12BrCl3IN3OS — CID 98150971

IUPACN-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
SMILESO=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C16H12BrCl3IN3OS/c17-9-4-3-5-10(8-9)22-15(26)24-14(16(18,19)20)23-13(25)11-6-1-2-7-12(11)21/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m1/s1
InChIKeySPSUQQRDQJBMGK-CQSZACIVSA-N
MW607.53 g/mol
LogP5.47
Rot. Bonds4

About N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide

N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide (PubChem CID 98150971) has the molecular formula C16H12BrCl3IN3OS and a molecular weight of 607.53 g/mol. Its IUPAC name is N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
PubChem CID98150971
Molecular FormulaC16H12BrCl3IN3OS
Molecular Weight607.53 g/mol
Exact Mass604.80
IUPAC NameN-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
SMILESO=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C16H12BrCl3IN3OS/c17-9-4-3-5-10(8-9)22-15(26)24-14(16(18,19)20)23-13(25)11-6-1-2-7-12(11)21/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m1/s1
InChIKeySPSUQQRDQJBMGK-CQSZACIVSA-N
XLogP5.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 55.47
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839236
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 2259904
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide?
The IUPAC name of N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide (CID 98150971) is N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide.
What is the SMILES notation for N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide?
The canonical SMILES for N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide is O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1I.
What is the InChIKey of N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide?
The InChIKey is SPSUQQRDQJBMGK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12BrCl3IN3OS/c17-9-4-3-5-10(8-9)22-15(26)24-14(16(18,19)20)23-13(25)11-6-1-2-7-12(11)21/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide?
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide has a molecular weight of 607.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide is sourced from PubChem (CID 98150971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).