N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C19H21ClFN3S — CID 3447571

IUPACN-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3S/c1-14-12-16(20)4-7-18(14)22-19(25)24-10-8-23(9-11-24)13-15-2-5-17(21)6-3-15/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyCNZQAMNYHNHAQP-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.30
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 3447571) has the molecular formula C19H21ClFN3S and a molecular weight of 377.92 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID3447571
Molecular FormulaC19H21ClFN3S
Molecular Weight377.92 g/mol
Exact Mass377.11
IUPAC NameN-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3S/c1-14-12-16(20)4-7-18(14)22-19(25)24-10-8-23(9-11-24)13-15-2-5-17(21)6-3-15/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyCNZQAMNYHNHAQP-UHFFFAOYSA-N
XLogP4.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.30
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-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19289541
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107613
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3567207
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
CID 19654847

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 3447571) is N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is CNZQAMNYHNHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3S/c1-14-12-16(20)4-7-18(14)22-19(25)24-10-8-23(9-11-24)13-15-2-5-17(21)6-3-15/h2-7,12H,8-11,13H2,1H3,(H,22,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 377.92 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 3447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).