N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide

C13H17IN2O3S — CID 17162139

IUPACN-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C13H17IN2O3S/c1-3-9(7-17)15-13(20)16-12(18)8-4-5-11(19-2)10(14)6-8/h4-6,9,17H,3,7H2,1-2H3,(H2,15,16,18,20)
InChIKeyAWJWUQUBOOXCHI-UHFFFAOYSA-N
MW408.26 g/mol
LogP1.67
Rot. Bonds5

About N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide

N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide (PubChem CID 17162139) has the molecular formula C13H17IN2O3S and a molecular weight of 408.26 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
PubChem CID17162139
Molecular FormulaC13H17IN2O3S
Molecular Weight408.26 g/mol
Exact Mass408.00
IUPAC NameN-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C13H17IN2O3S/c1-3-9(7-17)15-13(20)16-12(18)8-4-5-11(19-2)10(14)6-8/h4-6,9,17H,3,7H2,1-2H3,(H2,15,16,18,20)
InChIKeyAWJWUQUBOOXCHI-UHFFFAOYSA-N
XLogP1.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162132
N-[(2R)-butan-2-yl]-3-iodo-4-methoxybenzamide
CID 41370948
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 17162169
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
3-ethoxy-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 43418103
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162199

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide (CID 17162139) is N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide is CCC(CO)NC(=S)NC(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The InChIKey is AWJWUQUBOOXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3S/c1-3-9(7-17)15-13(20)16-12(18)8-4-5-11(19-2)10(14)6-8/h4-6,9,17H,3,7H2,1-2H3,(H2,15,16,18,20).
What are the key properties of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide?
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide has a molecular weight of 408.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 17162139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).