[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate

C10H12ClN3OS — CID 60641826

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(6)14-9(15)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,14,15)
InChIKeyDSMHRLFNKHZOPF-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.21
Rot. Bonds3

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641826) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60641826
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(6)14-9(15)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,14,15)
InChIKeyDSMHRLFNKHZOPF-UHFFFAOYSA-N
XLogP2.21
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.21
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'}

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Related Compounds

N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 7699071
2-(3-amino-2-methylpropyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 66224752
[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083481
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-(3-chloro-2-methylphenyl)-2-(2-methoxyethylsulfanyl)acetamide
CID 51077098

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate (CID 60641826) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is DSMHRLFNKHZOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(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-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 257.75 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).