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

C24H27N3O3S — CID 28587889

IUPACN-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-30-21-14-7-17(8-15-21)9-16-22(28)27-24(31)26-20-12-10-18(11-13-20)23(29)25-19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31)/b16-9+
InChIKeyFPCJLSJOYVCEBU-CXUHLZMHSA-N
MW437.57 g/mol
LogP4.28
Rot. Bonds6

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

N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 28587889) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID28587889
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-30-21-14-7-17(8-15-21)9-16-22(28)27-24(31)26-20-12-10-18(11-13-20)23(29)25-19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31)/b16-9+
InChIKeyFPCJLSJOYVCEBU-CXUHLZMHSA-N
XLogP4.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
N-cyclopropyl-4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 55490185
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
N-cyclohexyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 28587702
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 28587889) is N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1.
What is the InChIKey of N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is FPCJLSJOYVCEBU-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-30-21-14-7-17(8-15-21)9-16-22(28)27-24(31)26-20-12-10-18(11-13-20)23(29)25-19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31)/b16-9+.
What are the key properties of N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 437.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 28587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).