1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea

C21H25N3OS — CID 57121630

IUPAC1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCc1ccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-6-8-18(9-7-15)24(21(22)26)19-5-3-4-17(14-19)20(25)16-10-12-23(2)13-11-16/h3-9,14,16H,10-13H2,1-2H3,(H2,22,26)
InChIKeyNFSGPSGSNNSVEL-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea

1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (PubChem CID 57121630) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
PubChem CID57121630
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCc1ccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-6-8-18(9-7-15)24(21(22)26)19-5-3-4-17(14-19)20(25)16-10-12-23(2)13-11-16/h3-9,14,16H,10-13H2,1-2H3,(H2,22,26)
InChIKeyNFSGPSGSNNSVEL-UHFFFAOYSA-N
XLogP3.90
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (CID 57121630) is 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is Cc1ccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The InChIKey is NFSGPSGSNNSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-6-8-18(9-7-15)24(21(22)26)19-5-3-4-17(14-19)20(25)16-10-12-23(2)13-11-16/h3-9,14,16H,10-13H2,1-2H3,(H2,22,26).
What are the key properties of 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is sourced from PubChem (CID 57121630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).