2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide

C13H17IN2OS — CID 114257454

IUPAC2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(I)cc1NC(=O)C(C(N)=S)C(C)C
InChIInChI=1S/C13H17IN2OS/c1-7(2)11(12(15)18)13(17)16-10-6-9(14)5-4-8(10)3/h4-7,11H,1-3H3,(H2,15,18)(H,16,17)
InChIKeySUHAVQFWJORYNH-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.10
Rot. Bonds4

About 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide

2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide (PubChem CID 114257454) 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)-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
PubChem CID114257454
Molecular FormulaC13H17IN2OS
Molecular Weight376.26 g/mol
Exact Mass376.01
IUPAC Name2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(I)cc1NC(=O)C(C(N)=S)C(C)C
InChIInChI=1S/C13H17IN2OS/c1-7(2)11(12(15)18)13(17)16-10-6-9(14)5-4-8(10)3/h4-7,11H,1-3H3,(H2,15,18)(H,16,17)
InChIKeySUHAVQFWJORYNH-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.10
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-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
6-amino-N-(5-iodo-2-methylphenyl)-4-methylhexanamide
CID 114257291
5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 114257128
(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
CID 114257728
methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate
CID 114257455
benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
CID 114275002
2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564576
N-(4-iodo-2-methylphenyl)-2-methylbutanamide
CID 46511135
2-ethyl-1-(5-iodo-2-methylphenyl)guanidine
CID 130498289
(2S)-2-amino-N-(2-chloro-5-iodophenyl)propanamide
CID 130498897
(2S)-N-(5-chloro-2-methylphenyl)-2-(4-iodoanilino)propanamide
CID 9431031
N-(5-iodo-2-methylphenyl)pentanamide
CID 130168054

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide (CID 114257454) is 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide is Cc1ccc(I)cc1NC(=O)C(C(N)=S)C(C)C.
What is the InChIKey of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide?
The InChIKey is SUHAVQFWJORYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2OS/c1-7(2)11(12(15)18)13(17)16-10-6-9(14)5-4-8(10)3/h4-7,11H,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide?
2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide has a molecular weight of 376.26 g/mol, XLogP of 3.10, 4 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)-3-methylbutanamide is sourced from PubChem (CID 114257454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).