N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide

C21H31N5O2S — CID 159460382

IUPACN-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide
SMILESNNC(=O)C(=O)NC1CCCC(c2ccc(NC(=S)NC3CCCCC3)cc2)C1
InChIInChI=1S/C21H31N5O2S/c22-26-20(28)19(27)23-18-8-4-5-15(13-18)14-9-11-17(12-10-14)25-21(29)24-16-6-2-1-3-7-16/h9-12,15-16,18H,1-8,13,22H2,(H,23,27)(H,26,28)(H2,24,25,29)
InChIKeyLUNBPMMPMNMRIJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.44
Rot. Bonds4

About N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide

N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide (PubChem CID 159460382) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide
PubChem CID159460382
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide
SMILESNNC(=O)C(=O)NC1CCCC(c2ccc(NC(=S)NC3CCCCC3)cc2)C1
InChIInChI=1S/C21H31N5O2S/c22-26-20(28)19(27)23-18-8-4-5-15(13-18)14-9-11-17(12-10-14)25-21(29)24-16-6-2-1-3-7-16/h9-12,15-16,18H,1-8,13,22H2,(H,23,27)(H,26,28)(H2,24,25,29)
InChIKeyLUNBPMMPMNMRIJ-UHFFFAOYSA-N
XLogP2.44
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide?
The IUPAC name of N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide (CID 159460382) is N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide.
What is the SMILES notation for N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide?
The canonical SMILES for N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide is NNC(=O)C(=O)NC1CCCC(c2ccc(NC(=S)NC3CCCCC3)cc2)C1.
What is the InChIKey of N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide?
The InChIKey is LUNBPMMPMNMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c22-26-20(28)19(27)23-18-8-4-5-15(13-18)14-9-11-17(12-10-14)25-21(29)24-16-6-2-1-3-7-16/h9-12,15-16,18H,1-8,13,22H2,(H,23,27)(H,26,28)(H2,24,25,29).
What are the key properties of N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide?
N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide has a molecular weight of 417.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide is sourced from PubChem (CID 159460382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).