N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide

C23H24N4O4S — CID 17187324

IUPACN-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H24N4O4S/c28-21(14-11-16-9-12-20(13-10-16)27(30)31)26-23(32)25-19-8-4-5-17(15-19)22(29)24-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,24,29)(H2,25,26,28,32)/b14-11+
InChIKeyLSNLPSYMWOKCNL-SDNWHVSQSA-N
MW452.54 g/mol
LogP4.18
Rot. Bonds6

About N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide

N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17187324) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17187324
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H24N4O4S/c28-21(14-11-16-9-12-20(13-10-16)27(30)31)26-23(32)25-19-8-4-5-17(15-19)22(29)24-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,24,29)(H2,25,26,28,32)/b14-11+
InChIKeyLSNLPSYMWOKCNL-SDNWHVSQSA-N
XLogP4.18
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 28587889
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17170491
N-cyclododecyl-4-nitrobenzamide
CID 19168070
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 17187324) is N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is LSNLPSYMWOKCNL-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-21(14-11-16-9-12-20(13-10-16)27(30)31)26-23(32)25-19-8-4-5-17(15-19)22(29)24-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,24,29)(H2,25,26,28,32)/b14-11+.
What are the key properties of N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 452.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17187324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).