N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H31N3O2S — CID 22778353

IUPACN-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(2)16-29-22-10-4-19(5-11-22)23(28)26-24(30)25-20-6-8-21(9-7-20)27-14-12-18(3)13-15-27/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,28,30)
InChIKeyMARSEBUPJCYZEL-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.08
Rot. Bonds6

About N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 22778353) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID22778353
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(2)16-29-22-10-4-19(5-11-22)23(28)26-24(30)25-20-6-8-21(9-7-20)27-14-12-18(3)13-15-27/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,28,30)
InChIKeyMARSEBUPJCYZEL-UHFFFAOYSA-N
XLogP5.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 21229720
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
CID 163203512
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 21105605
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 22778353) is N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is MARSEBUPJCYZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-17(2)16-29-22-10-4-19(5-11-22)23(28)26-24(30)25-20-6-8-21(9-7-20)27-14-12-18(3)13-15-27/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,28,30).
What are the key properties of N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 425.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 22778353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).