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

C19H31N3S — CID 3665953

IUPAC4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H31N3S/c1-6-16(4)21(5)18-9-11-22(12-10-18)19(23)20-17-8-7-14(2)15(3)13-17/h7-8,13,16,18H,6,9-12H2,1-5H3,(H,20,23)
InChIKeyOYWFRNCYBOXLPP-UHFFFAOYSA-N
MW333.55 g/mol
LogP4.19
Rot. Bonds4

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

4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 3665953) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID3665953
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC Name4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H31N3S/c1-6-16(4)21(5)18-9-11-22(12-10-18)19(23)20-17-8-7-14(2)15(3)13-17/h7-8,13,16,18H,6,9-12H2,1-5H3,(H,20,23)
InChIKeyOYWFRNCYBOXLPP-UHFFFAOYSA-N
XLogP4.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
CID 3482051
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3452632
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]furan-2-carboxamide
CID 3218735
N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
CID 4996601
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide (CID 3665953) is 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide is CCC(C)N(C)C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is OYWFRNCYBOXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-6-16(4)21(5)18-9-11-22(12-10-18)19(23)20-17-8-7-14(2)15(3)13-17/h7-8,13,16,18H,6,9-12H2,1-5H3,(H,20,23).
What are the key properties of 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 333.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3665953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).