N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C12H12IN3OS2 — CID 2210749

IUPACN-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1
InChIInChI=1S/C12H12IN3OS2/c1-7-5-9(13)3-4-10(7)14-11(17)6-18-12-16-15-8(2)19-12/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyWQYIMSRXJFSBHQ-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.49
Rot. Bonds4

About N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2210749) has the molecular formula C12H12IN3OS2 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2210749
Molecular FormulaC12H12IN3OS2
Molecular Weight405.29 g/mol
Exact Mass404.95
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1
InChIInChI=1S/C12H12IN3OS2/c1-7-5-9(13)3-4-10(7)14-11(17)6-18-12-16-15-8(2)19-12/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyWQYIMSRXJFSBHQ-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504479
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 891795
N-(2,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 804017
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4118004
N-(5-chloro-2-hydroxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2235184
2-(4-hydroxyphenyl)sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 61031719
N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4673802
N-(3-fluoro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 17186518
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2210749) is N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is WQYIMSRXJFSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3OS2/c1-7-5-9(13)3-4-10(7)14-11(17)6-18-12-16-15-8(2)19-12/h3-5H,6H2,1-2H3,(H,14,17).
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 405.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2210749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).