N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide

C20H21ClN4O2S — CID 3419833

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(C#N)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C20H21ClN4O2S/c1-26-18-12-17(19(27-2)11-16(18)21)23-20(28)25-9-7-24(8-10-25)15-5-3-14(13-22)4-6-15/h3-6,11-12H,7-10H2,1-2H3,(H,23,28)
InChIKeyKAHHUKDAHPLLSJ-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.75
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide (PubChem CID 3419833) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
PubChem CID3419833
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(C#N)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C20H21ClN4O2S/c1-26-18-12-17(19(27-2)11-16(18)21)23-20(28)25-9-7-24(8-10-25)15-5-3-14(13-22)4-6-15/h3-6,11-12H,7-10H2,1-2H3,(H,23,28)
InChIKeyKAHHUKDAHPLLSJ-UHFFFAOYSA-N
XLogP3.75
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110651208
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide (CID 3419833) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3ccc(C#N)cc3)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The InChIKey is KAHHUKDAHPLLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-26-18-12-17(19(27-2)11-16(18)21)23-20(28)25-9-7-24(8-10-25)15-5-3-14(13-22)4-6-15/h3-6,11-12H,7-10H2,1-2H3,(H,23,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide has a molecular weight of 416.93 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3419833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).