tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate

C19H19N3O5S — CID 139669943

IUPACtert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O5S/c1-19(2,3)27-17(24)13-4-8-14(9-5-13)20-18(28)21-16(23)12-6-10-15(11-7-12)22(25)26/h4-11H,1-3H3,(H2,20,21,23,28)
InChIKeySLSYRRWPNJNQCI-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate

tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate (PubChem CID 139669943) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
PubChem CID139669943
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nametert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O5S/c1-19(2,3)27-17(24)13-4-8-14(9-5-13)20-18(28)21-16(23)12-6-10-15(11-7-12)22(25)26/h4-11H,1-3H3,(H2,20,21,23,28)
InChIKeySLSYRRWPNJNQCI-UHFFFAOYSA-N
XLogP3.68
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 5153728
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate (CID 139669943) is tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate?
The InChIKey is SLSYRRWPNJNQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-19(2,3)27-17(24)13-4-8-14(9-5-13)20-18(28)21-16(23)12-6-10-15(11-7-12)22(25)26/h4-11H,1-3H3,(H2,20,21,23,28).
What are the key properties of tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate?
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 139669943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).