3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C24H30ClN3O2S — CID 17110239

IUPAC3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1
InChIInChI=1S/C24H30ClN3O2S/c1-3-4-14-30-20-7-5-6-18(15-20)23(29)27-24(31)26-19-8-9-22(21(25)16-19)28-12-10-17(2)11-13-28/h5-9,15-17H,3-4,10-14H2,1-2H3,(H2,26,27,29,31)
InChIKeyWNWAMJDVHXYYHX-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.88
Rot. Bonds7

About 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17110239) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17110239
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1
InChIInChI=1S/C24H30ClN3O2S/c1-3-4-14-30-20-7-5-6-18(15-20)23(29)27-24(31)26-19-8-9-22(21(25)16-19)28-12-10-17(2)11-13-28/h5-9,15-17H,3-4,10-14H2,1-2H3,(H2,26,27,29,31)
InChIKeyWNWAMJDVHXYYHX-UHFFFAOYSA-N
XLogP5.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.88
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 17110239) is 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1.
What is the InChIKey of 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WNWAMJDVHXYYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-3-4-14-30-20-7-5-6-18(15-20)23(29)27-24(31)26-19-8-9-22(21(25)16-19)28-12-10-17(2)11-13-28/h5-9,15-17H,3-4,10-14H2,1-2H3,(H2,26,27,29,31).
What are the key properties of 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 460.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17110239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).