N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide

C19H23N3O2S — CID 3839532

IUPACN,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C19H23N3O2S/c1-23-17-7-3-5-15(13-17)20-19(25)22-11-9-21(10-12-22)16-6-4-8-18(14-16)24-2/h3-8,13-14H,9-12H2,1-2H3,(H,20,25)
InChIKeySCUXMGRHHVXBCG-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.22
Rot. Bonds4

About N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide

N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3839532) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID3839532
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C19H23N3O2S/c1-23-17-7-3-5-15(13-17)20-19(25)22-11-9-21(10-12-22)16-6-4-8-18(14-16)24-2/h3-8,13-14H,9-12H2,1-2H3,(H,20,25)
InChIKeySCUXMGRHHVXBCG-UHFFFAOYSA-N
XLogP3.22
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680

Frequently Asked Questions

What is the IUPAC name of N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide (CID 3839532) is N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)c1.
What is the InChIKey of N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is SCUXMGRHHVXBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-23-17-7-3-5-15(13-17)20-19(25)22-11-9-21(10-12-22)16-6-4-8-18(14-16)24-2/h3-8,13-14H,9-12H2,1-2H3,(H,20,25).
What are the key properties of N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide?
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 357.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3839532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).