methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate

C27H28N4O3S — CID 17098889

IUPACmethyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H28N4O3S/c1-30-14-16-31(17-15-30)24-13-12-22(26(33)34-2)18-23(24)28-27(35)29-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,18H,14-17H2,1-2H3,(H2,28,29,32,35)
InChIKeyRRQNVPDGUTZDJV-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.02
Rot. Bonds5

About methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate (PubChem CID 17098889) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
PubChem CID17098889
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H28N4O3S/c1-30-14-16-31(17-15-30)24-13-12-22(26(33)34-2)18-23(24)28-27(35)29-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,18H,14-17H2,1-2H3,(H2,28,29,32,35)
InChIKeyRRQNVPDGUTZDJV-UHFFFAOYSA-N
XLogP4.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate (CID 17098889) is methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is RRQNVPDGUTZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-30-14-16-31(17-15-30)24-13-12-22(26(33)34-2)18-23(24)28-27(35)29-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,18H,14-17H2,1-2H3,(H2,28,29,32,35).
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 488.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17098889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).