[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate

C10H12IN3OS — CID 60641795

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C10H12IN3OS/c1-6-4-7(11)2-3-8(6)14-9(15)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,14,15)
InChIKeyCNGYPDAWPPAZSX-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.16
Rot. Bonds3

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641795) has the molecular formula C10H12IN3OS and a molecular weight of 349.20 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60641795
Molecular FormulaC10H12IN3OS
Molecular Weight349.20 g/mol
Exact Mass348.97
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C10H12IN3OS/c1-6-4-7(11)2-3-8(6)14-9(15)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,14,15)
InChIKeyCNGYPDAWPPAZSX-UHFFFAOYSA-N
XLogP2.16
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
CID 43249676
N-(4-iodo-2-methylphenyl)-2-(trifluoromethylsulfanyl)acetamide
CID 55667551
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
2-(4-hydroxyphenyl)sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 61031719
N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2210749
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
4-amino-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 81075652
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
2-(3,5-dichlorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide
CID 18281064
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
2-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40883287

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate (CID 60641795) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is CNGYPDAWPPAZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3OS/c1-6-4-7(11)2-3-8(6)14-9(15)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,14,15).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 349.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).