ethyl (3-chlorophenyl)carbamothioylsulfanylformate

C10H10ClNO2S2 — CID 3032749

IUPACethyl (3-chlorophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2S2/c1-2-14-10(13)16-9(15)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,12,15)
InChIKeyFJNGPEZYEHLNKW-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.93
Rot. Bonds2

About ethyl (3-chlorophenyl)carbamothioylsulfanylformate

ethyl (3-chlorophenyl)carbamothioylsulfanylformate (PubChem CID 3032749) has the molecular formula C10H10ClNO2S2 and a molecular weight of 275.78 g/mol. Its IUPAC name is ethyl (3-chlorophenyl)carbamothioylsulfanylformate.

Molecular Properties

Compound Nameethyl (3-chlorophenyl)carbamothioylsulfanylformate
PubChem CID3032749
Molecular FormulaC10H10ClNO2S2
Molecular Weight275.78 g/mol
Exact Mass274.98
IUPAC Nameethyl (3-chlorophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2S2/c1-2-14-10(13)16-9(15)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,12,15)
InChIKeyFJNGPEZYEHLNKW-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
CID 3032739
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 2799317
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
1-(3-chlorophenyl)-3-(methoxymethoxy)urea
CID 110495475
diethyl 3-(3-chloroanilino)pent-2-enedioate
CID 66657591
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942

Frequently Asked Questions

What is the IUPAC name of ethyl (3-chlorophenyl)carbamothioylsulfanylformate?
The IUPAC name of ethyl (3-chlorophenyl)carbamothioylsulfanylformate (CID 3032749) is ethyl (3-chlorophenyl)carbamothioylsulfanylformate.
What is the SMILES notation for ethyl (3-chlorophenyl)carbamothioylsulfanylformate?
The canonical SMILES for ethyl (3-chlorophenyl)carbamothioylsulfanylformate is CCOC(=O)SC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl (3-chlorophenyl)carbamothioylsulfanylformate?
The InChIKey is FJNGPEZYEHLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S2/c1-2-14-10(13)16-9(15)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,12,15).
What are the key properties of ethyl (3-chlorophenyl)carbamothioylsulfanylformate?
ethyl (3-chlorophenyl)carbamothioylsulfanylformate has a molecular weight of 275.78 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-chlorophenyl)carbamothioylsulfanylformate is sourced from PubChem (CID 3032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).