N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide

C20H29N3O2S — CID 17188061

IUPACN-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2S/c1-14(2)19(25)21-16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyCMNPQHGZJRSBCL-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.45
Rot. Bonds6

About N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide

N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide (PubChem CID 17188061) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
PubChem CID17188061
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2S/c1-14(2)19(25)21-16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyCMNPQHGZJRSBCL-UHFFFAOYSA-N
XLogP4.45
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
CID 17205331
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
CID 4934343
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
CID 4934261
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide (CID 17188061) is N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1.
What is the InChIKey of N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide?
The InChIKey is CMNPQHGZJRSBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-14(2)19(25)21-16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide?
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide has a molecular weight of 375.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 17188061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).