S-methyl N-(3,4-dichlorophenyl)carbamothioate

C8H7Cl2NOS — CID 23273770

IUPACS-methyl N-(3,4-dichlorophenyl)carbamothioate
SMILESCSC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2NOS/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyIINRGGXSLAOMKK-UHFFFAOYSA-N
MW236.12 g/mol
LogP3.89
Rot. Bonds1

About S-methyl N-(3,4-dichlorophenyl)carbamothioate

S-methyl N-(3,4-dichlorophenyl)carbamothioate (PubChem CID 23273770) has the molecular formula C8H7Cl2NOS and a molecular weight of 236.12 g/mol. Its IUPAC name is S-methyl N-(3,4-dichlorophenyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3,4-dichlorophenyl)carbamothioate
PubChem CID23273770
Molecular FormulaC8H7Cl2NOS
Molecular Weight236.12 g/mol
Exact Mass234.96
IUPAC NameS-methyl N-(3,4-dichlorophenyl)carbamothioate
SMILESCSC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2NOS/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyIINRGGXSLAOMKK-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
CID 12806991
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
CID 110189553
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
methyl N-(3,4-dichlorophenyl)-N'-ethylcarbamimidothioate
CID 53364325
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304

Frequently Asked Questions

What is the IUPAC name of S-methyl N-(3,4-dichlorophenyl)carbamothioate?
The IUPAC name of S-methyl N-(3,4-dichlorophenyl)carbamothioate (CID 23273770) is S-methyl N-(3,4-dichlorophenyl)carbamothioate.
What is the SMILES notation for S-methyl N-(3,4-dichlorophenyl)carbamothioate?
The canonical SMILES for S-methyl N-(3,4-dichlorophenyl)carbamothioate is CSC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-methyl N-(3,4-dichlorophenyl)carbamothioate?
The InChIKey is IINRGGXSLAOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NOS/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12).
What are the key properties of S-methyl N-(3,4-dichlorophenyl)carbamothioate?
S-methyl N-(3,4-dichlorophenyl)carbamothioate has a molecular weight of 236.12 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3,4-dichlorophenyl)carbamothioate is sourced from PubChem (CID 23273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).