1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea

C12H19N5S — CID 94591482

IUPAC1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C12H19N5S/c1-13-12(18)15-10-3-4-11(14-9-10)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H2,13,15,18)
InChIKeyCKDRKMHSOHMTSA-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.75
Rot. Bonds2

About 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea

1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea (PubChem CID 94591482) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
PubChem CID94591482
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C12H19N5S/c1-13-12(18)15-10-3-4-11(14-9-10)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H2,13,15,18)
InChIKeyCKDRKMHSOHMTSA-UHFFFAOYSA-N
XLogP0.75
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 94591499
5-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazine-2-carboxamide
CID 30548234
3-amino-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]butanamide
CID 120872707
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]adamantane-1-carboxamide
CID 25396636
2-(4-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 17444414
3,5-dimethoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 17461264
2-(1-hydroxycyclohexyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 111536468
6-methoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 26126543
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanesulfonamide
CID 113011044
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852
1-(2,4-dichlorophenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 78833294
(2R)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylsulfanylpropanamide
CID 25396381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea (CID 94591482) is 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea is CNC(=S)Nc1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
The InChIKey is CKDRKMHSOHMTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-13-12(18)15-10-3-4-11(14-9-10)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H2,13,15,18).
What are the key properties of 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea?
1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea has a molecular weight of 265.39 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 94591482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).