3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide

C22H31N3O2S — CID 26168099

IUPAC3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H31N3O2S/c26-20(14-9-17-7-3-1-4-8-17)24-22(28)23-19-12-10-18(11-13-19)21(27)25-15-5-2-6-16-25/h10-13,17H,1-9,14-16H2,(H2,23,24,26,28)
InChIKeyAJQCRLMOIVYENC-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.49
Rot. Bonds5

About 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide (PubChem CID 26168099) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
PubChem CID26168099
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H31N3O2S/c26-20(14-9-17-7-3-1-4-8-17)24-22(28)23-19-12-10-18(11-13-19)21(27)25-15-5-2-6-16-25/h10-13,17H,1-9,14-16H2,(H2,23,24,26,28)
InChIKeyAJQCRLMOIVYENC-UHFFFAOYSA-N
XLogP4.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
CID 17205331
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide (CID 26168099) is 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The InChIKey is AJQCRLMOIVYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c26-20(14-9-17-7-3-1-4-8-17)24-22(28)23-19-12-10-18(11-13-19)21(27)25-15-5-2-6-16-25/h10-13,17H,1-9,14-16H2,(H2,23,24,26,28).
What are the key properties of 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide has a molecular weight of 401.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 26168099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).