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

C21H25N3OS — CID 57083305

IUPAC1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCc1cccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H25N3OS/c1-15-5-3-7-18(13-15)24(21(22)26)19-8-4-6-17(14-19)20(25)16-9-11-23(2)12-10-16/h3-8,13-14,16H,9-12H2,1-2H3,(H2,22,26)
InChIKeyQITGHXHIPMIFCN-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.90
Rot. Bonds4

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

1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (PubChem CID 57083305) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
PubChem CID57083305
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCc1cccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H25N3OS/c1-15-5-3-7-18(13-15)24(21(22)26)19-8-4-6-17(14-19)20(25)16-9-11-23(2)12-10-16/h3-8,13-14,16H,9-12H2,1-2H3,(H2,22,26)
InChIKeyQITGHXHIPMIFCN-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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Related Compounds

1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57121630
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
CID 57256893
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048
1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
CID 23499312
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
CID 140504556
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242
N'-ethyl-N-methyl-N'-(3-methylphenyl)-N-(1-methylpiperidin-4-yl)oxamide
CID 108507347
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (CID 57083305) is 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is Cc1cccc(N(C(N)=S)c2cccc(C(=O)C3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The InChIKey is QITGHXHIPMIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-5-3-7-18(13-15)24(21(22)26)19-8-4-6-17(14-19)20(25)16-9-11-23(2)12-10-16/h3-8,13-14,16H,9-12H2,1-2H3,(H2,22,26).
What are the key properties of 1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
1-(3-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-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is sourced from PubChem (CID 57083305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).