N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide

C23H26N4O3S — CID 4778855

IUPACN-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c28-20(15-24-21(29)18-9-5-2-6-10-18)26-27-23(31)25-22(30)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,24,29)(H,26,28)(H2,25,27,30,31)
InChIKeyGGETZLTZDBXGSD-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.69
Rot. Bonds5

About N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide

N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide (PubChem CID 4778855) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide
PubChem CID4778855
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c28-20(15-24-21(29)18-9-5-2-6-10-18)26-27-23(31)25-22(30)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,24,29)(H,26,28)(H2,25,27,30,31)
InChIKeyGGETZLTZDBXGSD-UHFFFAOYSA-N
XLogP2.69
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925419
N-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925439
N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]cyclopentanecarboxamide
CID 46450538
N-[2-oxo-2-[2-(pentanoylcarbamothioyl)hydrazinyl]ethyl]cyclohexanecarboxamide
CID 4925619
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
N-phenacylcyclohexanecarboxamide
CID 54070217
N-[2-(cyclopentylamino)-2-oxoethyl]-4-phenylbenzamide
CID 18129640
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N'-(cyclopropanecarbonyl)-4-phenylbenzohydrazide
CID 833146
N-[2-(benzhydrylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 18104757
N'-[2-(4-phenylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 4513389

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide (CID 4778855) is N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide is O=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide?
The InChIKey is GGETZLTZDBXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-20(15-24-21(29)18-9-5-2-6-10-18)26-27-23(31)25-22(30)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,24,29)(H,26,28)(H2,25,27,30,31).
What are the key properties of N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide?
N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(cyclohexanecarbonylamino)acetyl]amino]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4778855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).