N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide

C13H17IN2OS — CID 61119230

IUPACN-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
SMILESCCC(CC)(NC(=O)c1ccc(I)cc1)C(N)=S
InChIInChI=1S/C13H17IN2OS/c1-3-13(4-2,12(15)18)16-11(17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyUWGPGNPVTNEVAQ-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.87
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide

N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide (PubChem CID 61119230) has the molecular formula C13H17IN2OS and a molecular weight of 376.26 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
PubChem CID61119230
Molecular FormulaC13H17IN2OS
Molecular Weight376.26 g/mol
Exact Mass376.01
IUPAC NameN-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
SMILESCCC(CC)(NC(=O)c1ccc(I)cc1)C(N)=S
InChIInChI=1S/C13H17IN2OS/c1-3-13(4-2,12(15)18)16-11(17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyUWGPGNPVTNEVAQ-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.87
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

N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62199395
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
CID 61121402
N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
CID 62920330
N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
CID 61120193
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
CID 61120770
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
CID 61118814
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
CID 61121162

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide (CID 61119230) is N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide is CCC(CC)(NC(=O)c1ccc(I)cc1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide?
The InChIKey is UWGPGNPVTNEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2OS/c1-3-13(4-2,12(15)18)16-11(17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide?
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide has a molecular weight of 376.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide is sourced from PubChem (CID 61119230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).