N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C22H29N3O3S — CID 3850542

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIInChI=1S/C22H29N3O3S/c1-26-19-7-5-4-6-18(19)24-12-14-25(15-13-24)22(29)23-11-10-17-8-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,23,29)
InChIKeyNTPJSUYBBXPPQW-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.95
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3850542) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID3850542
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIInChI=1S/C22H29N3O3S/c1-26-19-7-5-4-6-18(19)24-12-14-25(15-13-24)22(29)23-11-10-17-8-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,23,29)
InChIKeyNTPJSUYBBXPPQW-UHFFFAOYSA-N
XLogP2.95
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891424
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 18206487
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 127098637
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 3850542) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is NTPJSUYBBXPPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-26-19-7-5-4-6-18(19)24-12-14-25(15-13-24)22(29)23-11-10-17-8-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,23,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 415.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).