methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate

C10H10ClNO2S — CID 87635193

IUPACmethyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
SMILESCOC(=O)CNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2S/c1-14-9(13)6-12-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,15)
InChIKeyYQEHEGHUEQHJDH-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate

methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate (PubChem CID 87635193) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
PubChem CID87635193
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Namemethyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
SMILESCOC(=O)CNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2S/c1-14-9(13)6-12-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,15)
InChIKeyYQEHEGHUEQHJDH-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate
CID 143132501
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
methyl 2-[2-(4-chlorophenoxy)propanoylamino]acetate
CID 43404771
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
methyl 2-[(5-methylthiophene-2-carbothioyl)amino]acetate
CID 54298856
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
methyl 2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]acetate
CID 3935127
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate?
The IUPAC name of methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate (CID 87635193) is methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate is COC(=O)CNC(=S)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate?
The InChIKey is YQEHEGHUEQHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-14-9(13)6-12-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate?
methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate has a molecular weight of 243.72 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate is sourced from PubChem (CID 87635193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).