[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C25H34N2O4S — CID 10115388

IUPAC[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C25H34N2O4S/c1-16-7-8-18(11-17(16)2)12-20(15-31-23(29)25(3,4)5)27-24(32)26-14-19-9-10-21(28)22(13-19)30-6/h7-11,13,20,28H,12,14-15H2,1-6H3,(H2,26,27,32)
InChIKeyJWMDNAJBCHAJLJ-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.18
Rot. Bonds8

About [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 10115388) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID10115388
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C25H34N2O4S/c1-16-7-8-18(11-17(16)2)12-20(15-31-23(29)25(3,4)5)27-24(32)26-14-19-9-10-21(28)22(13-19)30-6/h7-11,13,20,28H,12,14-15H2,1-6H3,(H2,26,27,32)
InChIKeyJWMDNAJBCHAJLJ-UHFFFAOYSA-N
XLogP4.18
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
CID 22507340
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
CID 92756444
[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 22507392
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507393
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[1-(4-methylphenyl)propyl]thiourea
CID 175558413
[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 91607262
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507327
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 10115388) is [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is COc1cc(CNC(=S)NC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O.
What is the InChIKey of [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is JWMDNAJBCHAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-16-7-8-18(11-17(16)2)12-20(15-31-23(29)25(3,4)5)27-24(32)26-14-19-9-10-21(28)22(13-19)30-6/h7-11,13,20,28H,12,14-15H2,1-6H3,(H2,26,27,32).
What are the key properties of [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 458.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10115388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).