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

C16H27N4O2S+ — CID 7223723

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCOc1ccc(CCNC(=S)NN2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C16H26N4O2S/c1-19-8-10-20(11-9-19)18-16(23)17-7-6-13-4-5-14(21-2)15(12-13)22-3/h4-5,12H,6-11H2,1-3H3,(H2,17,18,23)/p+1
InChIKeyRCQLTTVRNBTXBR-UHFFFAOYSA-O
MW339.49 g/mol
LogP-0.54
Rot. Bonds6

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 7223723) has the molecular formula C16H27N4O2S+ and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID7223723
Molecular FormulaC16H27N4O2S+
Molecular Weight339.49 g/mol
Exact Mass339.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCOc1ccc(CCNC(=S)NN2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C16H26N4O2S/c1-19-8-10-20(11-9-19)18-16(23)17-7-6-13-4-5-14(21-2)15(12-13)22-3/h4-5,12H,6-11H2,1-3H3,(H2,17,18,23)/p+1
InChIKeyRCQLTTVRNBTXBR-UHFFFAOYSA-O
XLogP-0.54
TPSA50.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 5-0.54
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-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108506327
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 7223723) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea is COc1ccc(CCNC(=S)NN2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is RCQLTTVRNBTXBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O2S/c1-19-8-10-20(11-9-19)18-16(23)17-7-6-13-4-5-14(21-2)15(12-13)22-3/h4-5,12H,6-11H2,1-3H3,(H2,17,18,23)/p+1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 339.49 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 7223723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).