2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide

C18H17BrI2N2OS — CID 124587303

IUPAC2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
SMILESCC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C18H17BrI2N2OS/c1-3-10(2)12-6-4-5-7-15(12)22-18(25)23-17(24)13-8-11(20)9-14(21)16(13)19/h4-10H,3H2,1-2H3,(H2,22,23,24,25)/t10-/m1/s1
InChIKeySXASGWCOAGCKGQ-SNVBAGLBSA-N
MW643.13 g/mol
LogP6.30
Rot. Bonds4

About 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide

2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide (PubChem CID 124587303) has the molecular formula C18H17BrI2N2OS and a molecular weight of 643.13 g/mol. Its IUPAC name is 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide.

Molecular Properties

Compound Name2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
PubChem CID124587303
Molecular FormulaC18H17BrI2N2OS
Molecular Weight643.13 g/mol
Exact Mass641.83
IUPAC Name2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
SMILESCC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C18H17BrI2N2OS/c1-3-10(2)12-6-4-5-7-15(12)22-18(25)23-17(24)13-8-11(20)9-14(21)16(13)19/h4-10H,3H2,1-2H3,(H2,22,23,24,25)/t10-/m1/s1
InChIKeySXASGWCOAGCKGQ-SNVBAGLBSA-N
XLogP6.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.13
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
CID 124554564
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
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
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-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 3280417

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide?
The IUPAC name of 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide (CID 124587303) is 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide.
What is the SMILES notation for 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide?
The canonical SMILES for 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide is CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br.
What is the InChIKey of 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide?
The InChIKey is SXASGWCOAGCKGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17BrI2N2OS/c1-3-10(2)12-6-4-5-7-15(12)22-18(25)23-17(24)13-8-11(20)9-14(21)16(13)19/h4-10H,3H2,1-2H3,(H2,22,23,24,25)/t10-/m1/s1.
What are the key properties of 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide?
2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide has a molecular weight of 643.13 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide is sourced from PubChem (CID 124587303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).