4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide

C28H27N5O5S — CID 17187393

IUPAC4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C28H27N5O5S/c1-28(2,3)21-11-7-19(8-12-21)25(35)29-22-13-9-20(10-14-22)26(36)31-32-27(39)30-24(34)17-6-18-4-15-23(16-5-18)33(37)38/h4-17H,1-3H3,(H,29,35)(H,31,36)(H2,30,32,34,39)/b17-6+
InChIKeyASIYCSMEZZCPTI-UBKPWBPPSA-N
MW545.62 g/mol
LogP4.49
Rot. Bonds6

About 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 17187393) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID17187393
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Name4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C28H27N5O5S/c1-28(2,3)21-11-7-19(8-12-21)25(35)29-22-13-9-20(10-14-22)26(36)31-32-27(39)30-24(34)17-6-18-4-15-23(16-5-18)33(37)38/h4-17H,1-3H3,(H,29,35)(H,31,36)(H2,30,32,34,39)/b17-6+
InChIKeyASIYCSMEZZCPTI-UBKPWBPPSA-N
XLogP4.49
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484789
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide (CID 17187393) is 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is ASIYCSMEZZCPTI-UBKPWBPPSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-28(2,3)21-11-7-19(8-12-21)25(35)29-22-13-9-20(10-14-22)26(36)31-32-27(39)30-24(34)17-6-18-4-15-23(16-5-18)33(37)38/h4-17H,1-3H3,(H,29,35)(H,31,36)(H2,30,32,34,39)/b17-6+.
What are the key properties of 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 545.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 17187393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).