4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide

C16H25N3S — CID 114515840

IUPAC4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCCC2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3S/c1-12-3-4-14(16(17)20)15(11-12)18-8-5-13-6-9-19(2)10-7-13/h3-4,11,13,18H,5-10H2,1-2H3,(H2,17,20)
InChIKeyMUGRJAVYRXGUJQ-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.77
Rot. Bonds5

About 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide

4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 114515840) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
PubChem CID114515840
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCCC2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3S/c1-12-3-4-14(16(17)20)15(11-12)18-8-5-13-6-9-19(2)10-7-13/h3-4,11,13,18H,5-10H2,1-2H3,(H2,17,20)
InChIKeyMUGRJAVYRXGUJQ-UHFFFAOYSA-N
XLogP2.77
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
CID 63898429
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071627
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (CID 114515840) is 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NCCC2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is MUGRJAVYRXGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-3-4-14(16(17)20)15(11-12)18-8-5-13-6-9-19(2)10-7-13/h3-4,11,13,18H,5-10H2,1-2H3,(H2,17,20).
What are the key properties of 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114515840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).