methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate

C21H25NO2S — CID 23389365

IUPACmethyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCc1cccc(C)c1C(=S)NC(Cc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H25NO2S/c1-5-17-8-6-7-15(3)19(17)20(25)22-18(21(23)24-4)13-16-11-9-14(2)10-12-16/h6-12,18H,5,13H2,1-4H3,(H,22,25)
InChIKeyRVLWUWRSVYNZMS-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate

methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 23389365) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID23389365
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCc1cccc(C)c1C(=S)NC(Cc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C21H25NO2S/c1-5-17-8-6-7-15(3)19(17)20(25)22-18(21(23)24-4)13-16-11-9-14(2)10-12-16/h6-12,18H,5,13H2,1-4H3,(H,22,25)
InChIKeyRVLWUWRSVYNZMS-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.92
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 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate
CID 160772794
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate
CID 59902462
methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
CID 11507224
methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate
CID 141026419
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate (CID 23389365) is methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate is CCc1cccc(C)c1C(=S)NC(Cc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is RVLWUWRSVYNZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-5-17-8-6-7-15(3)19(17)20(25)22-18(21(23)24-4)13-16-11-9-14(2)10-12-16/h6-12,18H,5,13H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate?
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 355.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 23389365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).