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

C15H23N3S — CID 114515863

IUPAC2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCN1CCC(CCNc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-18-10-7-12(8-11-18)6-9-17-14-5-3-2-4-13(14)15(16)19/h2-5,12,17H,6-11H2,1H3,(H2,16,19)
InChIKeyWCVSVTAJYMAVSW-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.46
Rot. Bonds5

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

2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 114515863) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
PubChem CID114515863
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
SMILESCN1CCC(CCNc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-18-10-7-12(8-11-18)6-9-17-14-5-3-2-4-13(14)15(16)19/h2-5,12,17H,6-11H2,1H3,(H2,16,19)
InChIKeyWCVSVTAJYMAVSW-UHFFFAOYSA-N
XLogP2.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.46
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-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910
2-(cyclohexylmethylamino)benzenecarbothioamide
CID 43371658
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide (CID 114515863) is 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is CN1CCC(CCNc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is WCVSVTAJYMAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-18-10-7-12(8-11-18)6-9-17-14-5-3-2-4-13(14)15(16)19/h2-5,12,17H,6-11H2,1H3,(H2,16,19).
What are the key properties of 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide?
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114515863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).