5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

C15H23N3S — CID 107928908

IUPAC5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)C2CCCN(C)C2)c(C(N)=S)c1
InChIInChI=1S/C15H23N3S/c1-11-6-7-14(13(9-11)15(16)19)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,16,19)
InChIKeyBPTJUFIXGFTEIG-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.16
Rot. Bonds3

About 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 107928908) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID107928908
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)C2CCCN(C)C2)c(C(N)=S)c1
InChIInChI=1S/C15H23N3S/c1-11-6-7-14(13(9-11)15(16)19)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,16,19)
InChIKeyBPTJUFIXGFTEIG-UHFFFAOYSA-N
XLogP2.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.16
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

3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 82804752
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 62546273
1-(2,5-dimethylphenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]propan-1-one
CID 62547330
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (CID 107928908) is 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is Cc1ccc(N(C)C2CCCN(C)C2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is BPTJUFIXGFTEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11-6-7-14(13(9-11)15(16)19)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,16,19).
What are the key properties of 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).