[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea

C13H20N4S — CID 169357403

IUPAC[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(N)=S
InChIInChI=1S/C13H20N4S/c1-10-9-11(3-4-12(10)15-13(14)18)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H3,14,15,18)
InChIKeyUYCLQUVIIGQENX-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.40
Rot. Bonds2

About [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea

[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea (PubChem CID 169357403) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
PubChem CID169357403
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(N)=S
InChIInChI=1S/C13H20N4S/c1-10-9-11(3-4-12(10)15-13(14)18)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H3,14,15,18)
InChIKeyUYCLQUVIIGQENX-UHFFFAOYSA-N
XLogP1.40
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
N'-[(2S)-3-methylbutan-2-yl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 94029173
(3R)-3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 111102213
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
CID 110890870
4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 36558379

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The IUPAC name of [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea (CID 169357403) is [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea.
What is the SMILES notation for [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The canonical SMILES for [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea is Cc1cc(N2CCN(C)CC2)ccc1NC(N)=S.
What is the InChIKey of [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The InChIKey is UYCLQUVIIGQENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-10-9-11(3-4-12(10)15-13(14)18)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H3,14,15,18).
What are the key properties of [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea has a molecular weight of 264.40 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 169357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).