N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide

C20H25N3O3S — CID 1075987

IUPACN-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-24-16-6-4-15(5-7-16)22-10-12-23(13-11-22)20(27)21-18-9-8-17(25-2)14-19(18)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,27)
InChIKeyAILYBVMTGFCFHQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.23
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 1075987) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID1075987
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-24-16-6-4-15(5-7-16)22-10-12-23(13-11-22)20(27)21-18-9-8-17(25-2)14-19(18)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,27)
InChIKeyAILYBVMTGFCFHQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100570984
(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide
CID 54496252

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 1075987) is N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is AILYBVMTGFCFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-24-16-6-4-15(5-7-16)22-10-12-23(13-11-22)20(27)21-18-9-8-17(25-2)14-19(18)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1075987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).