1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

C21H25N3OS — CID 43075884

IUPAC1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESO=C(c1cccc(CNC(=S)NCc2ccccc2)c1)N1CCCCC1
InChIInChI=1S/C21H25N3OS/c25-20(24-12-5-2-6-13-24)19-11-7-10-18(14-19)16-23-21(26)22-15-17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,22,23,26)
InChIKeyXBLRPNWZZLXNRJ-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.48
Rot. Bonds5

About 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (PubChem CID 43075884) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
PubChem CID43075884
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESO=C(c1cccc(CNC(=S)NCc2ccccc2)c1)N1CCCCC1
InChIInChI=1S/C21H25N3OS/c25-20(24-12-5-2-6-13-24)19-11-7-10-18(14-19)16-23-21(26)22-15-17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,22,23,26)
InChIKeyXBLRPNWZZLXNRJ-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075869
1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075864
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
2-anilino-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 55722118
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
2-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906378

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (CID 43075884) is 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is O=C(c1cccc(CNC(=S)NCc2ccccc2)c1)N1CCCCC1.
What is the InChIKey of 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The InChIKey is XBLRPNWZZLXNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-20(24-12-5-2-6-13-24)19-11-7-10-18(14-19)16-23-21(26)22-15-17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,22,23,26).
What are the key properties of 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43075884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).