2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide

C15H23N3S — CID 81276733

IUPAC2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(NCC2CCCN(C)C2)ccc1C(N)=S
InChIInChI=1S/C15H23N3S/c1-11-8-13(5-6-14(11)15(16)19)17-9-12-4-3-7-18(2)10-12/h5-6,8,12,17H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyDKCFHWNNPCZQAA-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide

2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide (PubChem CID 81276733) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
PubChem CID81276733
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(NCC2CCCN(C)C2)ccc1C(N)=S
InChIInChI=1S/C15H23N3S/c1-11-8-13(5-6-14(11)15(16)19)17-9-12-4-3-7-18(2)10-12/h5-6,8,12,17H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyDKCFHWNNPCZQAA-UHFFFAOYSA-N
XLogP2.38
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.38
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-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 115368186
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 81277917
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
2-chloro-N-methyl-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62659261
4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 62659787
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
N-[(1-methylpiperidin-3-yl)methyl]quinoxalin-6-amine
CID 55100756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide (CID 81276733) is 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide is Cc1cc(NCC2CCCN(C)C2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is DKCFHWNNPCZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11-8-13(5-6-14(11)15(16)19)17-9-12-4-3-7-18(2)10-12/h5-6,8,12,17H,3-4,7,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide?
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81276733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).