methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate

C13H17ClN2O2S — CID 63087138

IUPACmethyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C(N)=S)cc1Cl)C(C)C
InChIInChI=1S/C13H17ClN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyQIBMPJYARHBQPM-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate

methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate (PubChem CID 63087138) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
PubChem CID63087138
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C(N)=S)cc1Cl)C(C)C
InChIInChI=1S/C13H17ClN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyQIBMPJYARHBQPM-UHFFFAOYSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007044
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
CID 63088349

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate (CID 63087138) is methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate is COC(=O)CN(c1ccc(C(N)=S)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate?
The InChIKey is QIBMPJYARHBQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,7H2,1-3H3,(H2,15,19).
What are the key properties of methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate?
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate has a molecular weight of 300.81 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 63087138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).