methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate

C20H20ClN3O4S — CID 13023189

IUPACmethyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1NC(=O)CCCCl
InChIInChI=1S/C20H20ClN3O4S/c1-28-20(27)24-19(29)23-16-12-14(18(26)13-6-3-2-4-7-13)9-10-15(16)22-17(25)8-5-11-21/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,22,25)(H2,23,24,27,29)
InChIKeyIGFAWNADDFCMSM-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.93
Rot. Bonds7

About methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate

methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate (PubChem CID 13023189) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
PubChem CID13023189
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Namemethyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1NC(=O)CCCCl
InChIInChI=1S/C20H20ClN3O4S/c1-28-20(27)24-19(29)23-16-12-14(18(26)13-6-3-2-4-7-13)9-10-15(16)22-17(25)8-5-11-21/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,22,25)(H2,23,24,27,29)
InChIKeyIGFAWNADDFCMSM-UHFFFAOYSA-N
XLogP3.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate (CID 13023189) is methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1NC(=O)CCCCl.
What is the InChIKey of methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is IGFAWNADDFCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-28-20(27)24-19(29)23-16-12-14(18(26)13-6-3-2-4-7-13)9-10-15(16)22-17(25)8-5-11-21/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,22,25)(H2,23,24,27,29).
What are the key properties of methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 433.92 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 13023189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).