tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate

C21H23Cl2N3O3S — CID 139669982

IUPACtert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2N3O3S/c1-21(2,3)29-20(28)24-11-10-13-4-7-15(8-5-13)25-19(30)26-18(27)16-9-6-14(22)12-17(16)23/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H2,25,26,27,30)
InChIKeyBEHIKNHULDNUSZ-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate (PubChem CID 139669982) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate
PubChem CID139669982
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Nametert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2N3O3S/c1-21(2,3)29-20(28)24-11-10-13-4-7-15(8-5-13)25-19(30)26-18(27)16-9-6-14(22)12-17(16)23/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H2,25,26,27,30)
InChIKeyBEHIKNHULDNUSZ-UHFFFAOYSA-N
XLogP5.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 2396916
methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate
CID 163249009
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
tert-butyl N-[2-[4-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315378
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
2,4-dichloro-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate (CID 139669982) is tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate?
The InChIKey is BEHIKNHULDNUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-21(2,3)29-20(28)24-11-10-13-4-7-15(8-5-13)25-19(30)26-18(27)16-9-6-14(22)12-17(16)23/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate has a molecular weight of 468.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 139669982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).