3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

C12H15IN2OS — CID 114257461

IUPAC3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(N)=S)cc1I
InChIInChI=1S/C12H15IN2OS/c1-7-4-5-8(6-9(7)13)15-11(16)12(2,3)10(14)17/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHDICFPZSOLNKJT-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.85
Rot. Bonds3

About 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 114257461) has the molecular formula C12H15IN2OS and a molecular weight of 362.24 g/mol. Its IUPAC name is 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID114257461
Molecular FormulaC12H15IN2OS
Molecular Weight362.24 g/mol
Exact Mass361.99
IUPAC Name3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(N)=S)cc1I
InChIInChI=1S/C12H15IN2OS/c1-7-4-5-8(6-9(7)13)15-11(16)12(2,3)10(14)17/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHDICFPZSOLNKJT-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.85
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-iodo-4-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62834513
3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 65435769
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928
3-amino-2,2-dimethyl-N-(4-phenylphenyl)-3-sulfanylidenepropanamide
CID 62253500
3-amino-2,2-dimethyl-3-sulfanylidene-N-thiophen-3-ylpropanamide
CID 66354566
2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide
CID 114257386
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
3-amino-2,2-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-3-sulfanylidenepropanamide
CID 63180115
1-amino-N-(3-iodo-4-methylphenyl)cyclopentane-1-carboxamide
CID 60853897
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
3-amino-N-(3-iodo-4-methylphenyl)-4-methylbenzamide
CID 43707949

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (CID 114257461) is 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is Cc1ccc(NC(=O)C(C)(C)C(N)=S)cc1I.
What is the InChIKey of 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is HDICFPZSOLNKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2OS/c1-7-4-5-8(6-9(7)13)15-11(16)12(2,3)10(14)17/h4-6H,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 362.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 114257461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).