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

C10H9IN4OS — CID 80615800

IUPACN-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cccc(I)c2)s1
InChIInChI=1S/C10H9IN4OS/c1-12-10-15-14-9(17-10)8(16)13-7-4-2-3-6(11)5-7/h2-5H,1H3,(H,12,15)(H,13,16)
InChIKeyNLKGREHHOWYNFL-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.44
Rot. Bonds3

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

N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80615800) has the molecular formula C10H9IN4OS and a molecular weight of 360.18 g/mol. Its IUPAC name is N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80615800
Molecular FormulaC10H9IN4OS
Molecular Weight360.18 g/mol
Exact Mass359.95
IUPAC NameN-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cccc(I)c2)s1
InChIInChI=1S/C10H9IN4OS/c1-12-10-15-14-9(17-10)8(16)13-7-4-2-3-6(11)5-7/h2-5H,1H3,(H,12,15)(H,13,16)
InChIKeyNLKGREHHOWYNFL-UHFFFAOYSA-N
XLogP2.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.44
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

5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618388
N-(3-ethoxyphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616293
N-(3,4-dimethylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618897
N-(3,4-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618888
N-(2,3-dimethylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615708
5-(methylamino)-N-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 107586704
N-(2-chlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615264
N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 107578585
N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 107793429
5-(methylamino)-N-(2-propan-2-ylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619012
5-(methylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80618602
N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 12639716

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80615800) is N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)Nc2cccc(I)c2)s1.
What is the InChIKey of N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NLKGREHHOWYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4OS/c1-12-10-15-14-9(17-10)8(16)13-7-4-2-3-6(11)5-7/h2-5H,1H3,(H,12,15)(H,13,16).
What are the key properties of N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 360.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80615800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).