2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide

C13H17IN2OS — CID 114257453

IUPAC2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
SMILESCCCC(C(=O)Nc1cc(I)ccc1C)C(N)=S
InChIInChI=1S/C13H17IN2OS/c1-3-4-10(12(15)18)13(17)16-11-7-9(14)6-5-8(11)2/h5-7,10H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBVDLORVAIRDHCA-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.24
Rot. Bonds5

About 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide

2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide (PubChem CID 114257453) has the molecular formula C13H17IN2OS and a molecular weight of 376.26 g/mol. Its IUPAC name is 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
PubChem CID114257453
Molecular FormulaC13H17IN2OS
Molecular Weight376.26 g/mol
Exact Mass376.01
IUPAC Name2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
SMILESCCCC(C(=O)Nc1cc(I)ccc1C)C(N)=S
InChIInChI=1S/C13H17IN2OS/c1-3-4-10(12(15)18)13(17)16-11-7-9(14)6-5-8(11)2/h5-7,10H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBVDLORVAIRDHCA-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
CID 114257454
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
CID 82757577
N-(5-iodo-2-methylphenyl)pentanamide
CID 130168054
(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
CID 114257728
2-amino-N-(5-iodo-2-methylphenyl)-2-methylpentanamide
CID 114257320
2-ethyl-1-(5-iodo-2-methylphenyl)guanidine
CID 130498289
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
6-amino-N-(5-iodo-2-methylphenyl)-4-methylhexanamide
CID 114257291
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
CID 114915714

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide (CID 114257453) is 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide is CCCC(C(=O)Nc1cc(I)ccc1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide?
The InChIKey is BVDLORVAIRDHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2OS/c1-3-4-10(12(15)18)13(17)16-11-7-9(14)6-5-8(11)2/h5-7,10H,3-4H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide?
2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide has a molecular weight of 376.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide is sourced from PubChem (CID 114257453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).