N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

C19H21Cl2N3S — CID 19289628

IUPACN-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C19H21Cl2N3S/c1-14-3-2-4-15(11-14)13-23-7-9-24(10-8-23)19(25)22-18-6-5-16(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChIKeyRIOWZVOYEWYFIG-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.82
Rot. Bonds3

About N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289628) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289628
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC NameN-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C19H21Cl2N3S/c1-14-3-2-4-15(11-14)13-23-7-9-24(10-8-23)19(25)22-18-6-5-16(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChIKeyRIOWZVOYEWYFIG-UHFFFAOYSA-N
XLogP4.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(2,4-dichlorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266510
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289633
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-(2-chloro-4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266452
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-[2-(4-chlorophenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106832
N-(5-chloro-2-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266419

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289628) is N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1cccc(CN2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is RIOWZVOYEWYFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c1-14-3-2-4-15(11-14)13-23-7-9-24(10-8-23)19(25)22-18-6-5-16(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25).
What are the key properties of N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 394.37 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).