methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate

C18H19ClN2O2S — CID 18406031

IUPACmethyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=S)c1c(C)cccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-11-4-3-5-14(19)16(11)17(24)21-15(18(22)23-2)10-12-6-8-13(20)9-7-12/h3-9,15H,10,20H2,1-2H3,(H,21,24)
InChIKeyFSFGYQTXGUHGFQ-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate

methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate (PubChem CID 18406031) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
PubChem CID18406031
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Namemethyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=S)c1c(C)cccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-11-4-3-5-14(19)16(11)17(24)21-15(18(22)23-2)10-12-6-8-13(20)9-7-12/h3-9,15H,10,20H2,1-2H3,(H,21,24)
InChIKeyFSFGYQTXGUHGFQ-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
CID 129363549
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate (CID 18406031) is methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate is COC(=O)C(Cc1ccc(N)cc1)NC(=S)c1c(C)cccc1Cl.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate?
The InChIKey is FSFGYQTXGUHGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-11-4-3-5-14(19)16(11)17(24)21-15(18(22)23-2)10-12-6-8-13(20)9-7-12/h3-9,15H,10,20H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate?
methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate has a molecular weight of 362.88 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate is sourced from PubChem (CID 18406031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).