methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate

C24H30N2O5S — CID 3540445

IUPACmethyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)c(OC)c1OC)C1CCCC1
InChIInChI=1S/C24H30N2O5S/c1-28-20-14-13-16(21(29-2)22(20)30-3)15-26(17-9-5-6-10-17)24(32)25-19-12-8-7-11-18(19)23(27)31-4/h7-8,11-14,17H,5-6,9-10,15H2,1-4H3,(H,25,32)
InChIKeyPJTZWFRTPQLRQI-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.64
Rot. Bonds8

About methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate (PubChem CID 3540445) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
PubChem CID3540445
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)c(OC)c1OC)C1CCCC1
InChIInChI=1S/C24H30N2O5S/c1-28-20-14-13-16(21(29-2)22(20)30-3)15-26(17-9-5-6-10-17)24(32)25-19-12-8-7-11-18(19)23(27)31-4/h7-8,11-14,17H,5-6,9-10,15H2,1-4H3,(H,25,32)
InChIKeyPJTZWFRTPQLRQI-UHFFFAOYSA-N
XLogP4.64
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 17370509
1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 3396984
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175707
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
CID 23991843
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
N-(2-acetylphenyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18089670
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate (CID 3540445) is methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)c(OC)c1OC)C1CCCC1.
What is the InChIKey of methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is PJTZWFRTPQLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-28-20-14-13-16(21(29-2)22(20)30-3)15-26(17-9-5-6-10-17)24(32)25-19-12-8-7-11-18(19)23(27)31-4/h7-8,11-14,17H,5-6,9-10,15H2,1-4H3,(H,25,32).
What are the key properties of methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 458.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 3540445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).