N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide

C11H12ClIN2OS — CID 114030722

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide
SMILESCC(C(N)=S)N(C)C(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C11H12ClIN2OS/c1-6(10(14)17)15(2)11(16)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H2,14,17)
InChIKeyXXDUEYDKCCIGCF-UHFFFAOYSA-N
MW382.65 g/mol
LogP2.69
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide (PubChem CID 114030722) has the molecular formula C11H12ClIN2OS and a molecular weight of 382.65 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide
PubChem CID114030722
Molecular FormulaC11H12ClIN2OS
Molecular Weight382.65 g/mol
Exact Mass381.94
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide
SMILESCC(C(N)=S)N(C)C(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C11H12ClIN2OS/c1-6(10(14)17)15(2)11(16)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H2,14,17)
InChIKeyXXDUEYDKCCIGCF-UHFFFAOYSA-N
XLogP2.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-(1-aminopropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide;hydrochloride
CID 119582463
N-(2-amino-1-cyclopropylethyl)-5-chloro-2-iodo-N-methylbenzamide
CID 114030464
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 113281571
5-chloro-2-iodo-N',N'-dimethylbenzohydrazide
CID 103626498
N-(3-amino-2,2-dimethylpropyl)-5-chloro-2-iodo-N-methylbenzamide;hydrochloride
CID 119653819
3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 103790952
methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate
CID 113223737
5-chloro-N-(2-fluorophenyl)-2-iodo-N-methylbenzamide
CID 113230081
5-chloro-N-cyclohexyl-2-iodo-N-methylbenzamide
CID 113222858
5-chloro-2-iodo-N-methyl-N-pyridin-3-ylbenzamide
CID 113236277
methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
CID 100647713
5-chloro-N-(2-hydroxy-3-methylbutyl)-2-iodobenzamide
CID 113268309

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide (CID 114030722) is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide is CC(C(N)=S)N(C)C(=O)c1cc(Cl)ccc1I.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide?
The InChIKey is XXDUEYDKCCIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN2OS/c1-6(10(14)17)15(2)11(16)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3,(H2,14,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide has a molecular weight of 382.65 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide is sourced from PubChem (CID 114030722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).