3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide

C15H12ClIN2OS — CID 107605681

IUPAC3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)Nc1ccc(I)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12ClIN2OS/c16-11-8-10(17)6-7-12(11)19-15(20)13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyVZRFAMVIBVJOBU-UHFFFAOYSA-N
MW430.70 g/mol
LogP3.95
Rot. Bonds4

About 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 107605681) has the molecular formula C15H12ClIN2OS and a molecular weight of 430.70 g/mol. Its IUPAC name is 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
PubChem CID107605681
Molecular FormulaC15H12ClIN2OS
Molecular Weight430.70 g/mol
Exact Mass429.94
IUPAC Name3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)Nc1ccc(I)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12ClIN2OS/c16-11-8-10(17)6-7-12(11)19-15(20)13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyVZRFAMVIBVJOBU-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 53.95
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

(2R)-2-amino-N-(2-chloro-4-iodophenyl)-2-phenylacetamide
CID 61180487
3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62878073
N-(2-chloro-4-iodophenyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556713
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034
1-amino-3-(2-chloro-4-iodophenyl)urea
CID 107605938
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
3-amino-N-(2-methoxyphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877208
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
CID 104601404
N-(2-chloro-4-iodophenyl)-2-phenylacetamide
CID 1371739
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide (CID 107605681) is 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide is NC(=S)C(C(=O)Nc1ccc(I)cc1Cl)c1ccccc1.
What is the InChIKey of 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is VZRFAMVIBVJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2OS/c16-11-8-10(17)6-7-12(11)19-15(20)13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20).
What are the key properties of 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 430.70 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 107605681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).