4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide

C15H17N3S — CID 63881318

IUPAC4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(N(C)Cc2ccnc(C(N)=S)c2)cc1
InChIInChI=1S/C15H17N3S/c1-11-3-5-13(6-4-11)18(2)10-12-7-8-17-14(9-12)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyOFUDDIQULKMYBR-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.66
Rot. Bonds4

About 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide

4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide (PubChem CID 63881318) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
PubChem CID63881318
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(N(C)Cc2ccnc(C(N)=S)c2)cc1
InChIInChI=1S/C15H17N3S/c1-11-3-5-13(6-4-11)18(2)10-12-7-8-17-14(9-12)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyOFUDDIQULKMYBR-UHFFFAOYSA-N
XLogP2.66
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
4-(aminomethyl)-N-methyl-N-(4-methylphenyl)pyridine-2-carboxamide
CID 115116983
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435

Frequently Asked Questions

What is the IUPAC name of 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide (CID 63881318) is 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide is Cc1ccc(N(C)Cc2ccnc(C(N)=S)c2)cc1.
What is the InChIKey of 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide?
The InChIKey is OFUDDIQULKMYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-3-5-13(6-4-11)18(2)10-12-7-8-17-14(9-12)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide?
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).