1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea

C14H23N4O2S+ — CID 4743611

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCOc1ccc(NC(=S)NN2CC[NH+](C)CC2)c(OC)c1
InChIInChI=1S/C14H22N4O2S/c1-17-6-8-18(9-7-17)16-14(21)15-12-5-4-11(19-2)10-13(12)20-3/h4-5,10H,6-9H2,1-3H3,(H2,15,16,21)/p+1
InChIKeyZCGYBUWWMLEDSV-UHFFFAOYSA-O
MW311.43 g/mol
LogP-0.26
Rot. Bonds4

About 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea

1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 4743611) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID4743611
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCOc1ccc(NC(=S)NN2CC[NH+](C)CC2)c(OC)c1
InChIInChI=1S/C14H22N4O2S/c1-17-6-8-18(9-7-17)16-14(21)15-12-5-4-11(19-2)10-13(12)20-3/h4-5,10H,6-9H2,1-3H3,(H2,15,16,21)/p+1
InChIKeyZCGYBUWWMLEDSV-UHFFFAOYSA-O
XLogP-0.26
TPSA50.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea
CID 7477694
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7450087
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7318966
N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134121134
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 4743611) is 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea is COc1ccc(NC(=S)NN2CC[NH+](C)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is ZCGYBUWWMLEDSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-17-6-8-18(9-7-17)16-14(21)15-12-5-4-11(19-2)10-13(12)20-3/h4-5,10H,6-9H2,1-3H3,(H2,15,16,21)/p+1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 311.43 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 4743611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).