3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid

C21H32ClN3OS — CID 57060411

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid
SMILESO=C(S)N(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCCC1
InChIInChI=1S/C21H32ClN3OS/c22-19-9-7-18(8-10-19)17-24-15-13-23(14-16-24)11-4-12-25(21(26)27)20-5-2-1-3-6-20/h7-10,20H,1-6,11-17H2,(H,26,27)
InChIKeyLSPWETJECDDTIJ-UHFFFAOYSA-N
MW410.03 g/mol
LogP4.53
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid (PubChem CID 57060411) has the molecular formula C21H32ClN3OS and a molecular weight of 410.03 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid
PubChem CID57060411
Molecular FormulaC21H32ClN3OS
Molecular Weight410.03 g/mol
Exact Mass409.20
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid
SMILESO=C(S)N(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCCC1
InChIInChI=1S/C21H32ClN3OS/c22-19-9-7-18(8-10-19)17-24-15-13-23(14-16-24)11-4-12-25(21(26)27)20-5-2-1-3-6-20/h7-10,20H,1-6,11-17H2,(H,26,27)
InChIKeyLSPWETJECDDTIJ-UHFFFAOYSA-N
XLogP4.53
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.03
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
CID 143622513
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
N-(2-chloroethyl)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 63391287
2-(4-chlorophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)acetamide
CID 102866603
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 113074560
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
N-[[1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylacetamide
CID 42870240
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide
CID 118692899
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid (CID 57060411) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid is O=C(S)N(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCCC1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid?
The InChIKey is LSPWETJECDDTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3OS/c22-19-9-7-18(8-10-19)17-24-15-13-23(14-16-24)11-4-12-25(21(26)27)20-5-2-1-3-6-20/h7-10,20H,1-6,11-17H2,(H,26,27).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid has a molecular weight of 410.03 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid is sourced from PubChem (CID 57060411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).