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

C16H26N4OS — CID 8681550

IUPACN-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)NCCN(C)C)CC2)c1
InChIInChI=1S/C16H26N4OS/c1-18(2)8-7-17-16(22)20-11-9-19(10-12-20)14-5-4-6-15(13-14)21-3/h4-6,13H,7-12H2,1-3H3,(H,17,22)
InChIKeyWUVJJAANWZBJDB-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.25
Rot. Bonds5

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

N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8681550) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8681550
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)NCCN(C)C)CC2)c1
InChIInChI=1S/C16H26N4OS/c1-18(2)8-7-17-16(22)20-11-9-19(10-12-20)14-5-4-6-15(13-14)21-3/h4-6,13H,7-12H2,1-3H3,(H,17,22)
InChIKeyWUVJJAANWZBJDB-UHFFFAOYSA-N
XLogP1.25
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.25
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,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
N-[2-(dimethylamino)ethyl]-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 46055967
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111291136
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
4-(3-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111290797
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8681550) is N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(N2CCN(C(=S)NCCN(C)C)CC2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WUVJJAANWZBJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-18(2)8-7-17-16(22)20-11-9-19(10-12-20)14-5-4-6-15(13-14)21-3/h4-6,13H,7-12H2,1-3H3,(H,17,22).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 322.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8681550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).