N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide

C18H18I2N2OS — CID 124554564

IUPACN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1I
InChIInChI=1S/C18H18I2N2OS/c1-3-11(2)13-6-4-5-7-16(13)21-18(24)22-17(23)14-10-12(19)8-9-15(14)20/h4-11H,3H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyYWLVGPFDRVULRK-NSHDSACASA-N
MW564.23 g/mol
LogP5.54
Rot. Bonds4

About N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide

N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide (PubChem CID 124554564) has the molecular formula C18H18I2N2OS and a molecular weight of 564.23 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
PubChem CID124554564
Molecular FormulaC18H18I2N2OS
Molecular Weight564.23 g/mol
Exact Mass563.92
IUPAC NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1I
InChIInChI=1S/C18H18I2N2OS/c1-3-11(2)13-6-4-5-7-16(13)21-18(24)22-17(23)14-10-12(19)8-9-15(14)20/h4-11H,3H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyYWLVGPFDRVULRK-NSHDSACASA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.23
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
CID 124587303
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100406
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 40654739
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
N-[2-[(2R)-butan-2-yl]phenyl]-3-iodobenzamide
CID 2670800
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide (CID 124554564) is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide is CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1I.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide?
The InChIKey is YWLVGPFDRVULRK-NSHDSACASA-N. The full InChI is InChI=1S/C18H18I2N2OS/c1-3-11(2)13-6-4-5-7-16(13)21-18(24)22-17(23)14-10-12(19)8-9-15(14)20/h4-11H,3H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide?
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide has a molecular weight of 564.23 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide is sourced from PubChem (CID 124554564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).