ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate

C10H9ClINO2S2 — CID 3032739

IUPACethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C10H9ClINO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKeyPWJDWIZMRNBYSK-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.53
Rot. Bonds2

About ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate

ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate (PubChem CID 3032739) has the molecular formula C10H9ClINO2S2 and a molecular weight of 401.68 g/mol. Its IUPAC name is ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate.

Molecular Properties

Compound Nameethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
PubChem CID3032739
Molecular FormulaC10H9ClINO2S2
Molecular Weight401.68 g/mol
Exact Mass400.88
IUPAC Nameethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C10H9ClINO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKeyPWJDWIZMRNBYSK-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
3-chloro-N-(3-chloro-4-ethoxyphenyl)-4-iodobenzamide
CID 103221287
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate
CID 21150725
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N-(3-amino-4-ethylphenyl)-3-chloro-4-iodobenzamide
CID 103218699
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
2-[(3-chloro-4-methylphenyl)carbamoylamino]oxyacetic acid
CID 63914922
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307

Frequently Asked Questions

What is the IUPAC name of ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate?
The IUPAC name of ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate (CID 3032739) is ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate.
What is the SMILES notation for ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate?
The canonical SMILES for ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate is CCOC(=O)SC(=S)Nc1ccc(I)c(Cl)c1.
What is the InChIKey of ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate?
The InChIKey is PWJDWIZMRNBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClINO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,16).
What are the key properties of ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate?
ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate has a molecular weight of 401.68 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate is sourced from PubChem (CID 3032739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).