N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

C20H31N3OS — CID 4112940

IUPACN-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1C
InChIInChI=1S/C20H31N3OS/c1-15-6-7-17(13-16(15)2)21-20(25)23-10-8-18(9-11-23)22(3)14-19-5-4-12-24-19/h6-7,13,18-19H,4-5,8-12,14H2,1-3H3,(H,21,25)
InChIKeyZRGBARZITUOYIE-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.58
Rot. Bonds4

About N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (PubChem CID 4112940) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
PubChem CID4112940
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC NameN-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1C
InChIInChI=1S/C20H31N3OS/c1-15-6-7-17(13-16(15)2)21-20(25)23-10-8-18(9-11-23)22(3)14-19-5-4-12-24-19/h6-7,13,18-19H,4-5,8-12,14H2,1-3H3,(H,21,25)
InChIKeyZRGBARZITUOYIE-UHFFFAOYSA-N
XLogP3.58
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.58
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

N-(3,4-dimethylphenyl)-N'-(3-morpholinopropyl)thiourea
CID 2725458
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958159
1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 19654280
1-(2,3-Dimethylphenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 800454
N-(4-butylphenyl)-N'-[3-(4-morpholinyl)propyl]thiourea
CID 2192297
1-(4-Butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2941776
N-(3,5-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112838
N-(2,6-Dimethylphenyl)-4-{methyl[(oxolan-2-YL)methyl]amino}piperidine-1-carbothioamide
CID 4112842
N-(3-methylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112844
N-(2,5-Dimethylphenyl)-4-{methyl[(oxolan-2-YL)methyl]amino}piperidine-1-carbothioamide
CID 4112846

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (CID 4112940) is N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The InChIKey is ZRGBARZITUOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-15-6-7-17(13-16(15)2)21-20(25)23-10-8-18(9-11-23)22(3)14-19-5-4-12-24-19/h6-7,13,18-19H,4-5,8-12,14H2,1-3H3,(H,21,25).
What are the key properties of N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide has a molecular weight of 361.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 4112940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).