N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide

C19H20IN3O2S — CID 17199167

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H20IN3O2S/c1-3-12(2)21-17(24)13-7-6-8-14(11-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDNRBCARNQHTBQI-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.95
Rot. Bonds5

About N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 17199167) has the molecular formula C19H20IN3O2S and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
PubChem CID17199167
Molecular FormulaC19H20IN3O2S
Molecular Weight481.36 g/mol
Exact Mass481.03
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H20IN3O2S/c1-3-12(2)21-17(24)13-7-6-8-14(11-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDNRBCARNQHTBQI-UHFFFAOYSA-N
XLogP3.95
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-methylbenzamide
CID 42427396

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide (CID 17199167) is N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is DNRBCARNQHTBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O2S/c1-3-12(2)21-17(24)13-7-6-8-14(11-13)22-19(26)23-18(25)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 481.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 17199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).