N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

C12H12ClIN4OS — CID 107631539

IUPACN-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)Nc2ccc(Cl)cc2I)s1
InChIInChI=1S/C12H12ClIN4OS/c1-2-5-15-12-18-17-11(20-12)10(19)16-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H,15,18)(H,16,19)
InChIKeyCQMFQOBDNTVVJR-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.87
Rot. Bonds5

About N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 107631539) has the molecular formula C12H12ClIN4OS and a molecular weight of 422.68 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID107631539
Molecular FormulaC12H12ClIN4OS
Molecular Weight422.68 g/mol
Exact Mass421.95
IUPAC NameN-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)Nc2ccc(Cl)cc2I)s1
InChIInChI=1S/C12H12ClIN4OS/c1-2-5-15-12-18-17-11(20-12)10(19)16-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H,15,18)(H,16,19)
InChIKeyCQMFQOBDNTVVJR-UHFFFAOYSA-N
XLogP3.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618111
N-(2-bromo-5-chloro-4-methylphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 104725156
N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615873
N-(4-chloro-2-iodophenyl)-6-(propylamino)pyridine-2-carboxamide
CID 107631451
N-(2,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617762
N-(1,2-oxazol-3-yl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616815
N-(6-chloro-1,3-benzothiazol-2-yl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619477
N-(5-bromo-2-chlorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617307
N-(4-bromo-2-fluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618436
N-(3-methoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615091
N-[(4-chlorophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618069
N-(3-ethoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619227

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 107631539) is N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)Nc2ccc(Cl)cc2I)s1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CQMFQOBDNTVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4OS/c1-2-5-15-12-18-17-11(20-12)10(19)16-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.68 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 107631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).