N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide

C20H31N3OS — CID 10784832

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide
SMILESCOc1ccccc1N1CCN(CCNC(=S)C2CCCCC2)CC1
InChIInChI=1S/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)
InChIKeyMYBOXBVEOOITSF-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide (PubChem CID 10784832) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide
PubChem CID10784832
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide
SMILESCOc1ccccc1N1CCN(CCNC(=S)C2CCCCC2)CC1
InChIInChI=1S/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)
InChIKeyMYBOXBVEOOITSF-UHFFFAOYSA-N
XLogP3.31
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide (CID 10784832) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide is COc1ccccc1N1CCN(CCNC(=S)C2CCCCC2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide?
The InChIKey is MYBOXBVEOOITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25).
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide has a molecular weight of 361.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarbothioamide is sourced from PubChem (CID 10784832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).