3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide

C22H32N4O2S — CID 4934499

IUPAC3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,27,29)
InChIKeyUQNBVUWVHCKQRD-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.25
Rot. Bonds5

About 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide (PubChem CID 4934499) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
PubChem CID4934499
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,27,29)
InChIKeyUQNBVUWVHCKQRD-UHFFFAOYSA-N
XLogP3.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934492
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4943642
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
1-cyclohexyl-3-[2-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 4943688
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17093667

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide (CID 4934499) is 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide is CN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The InChIKey is UQNBVUWVHCKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,27,29).
What are the key properties of 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide has a molecular weight of 416.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4934499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).