N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

C20H24ClN3O3S — CID 3547091

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)Nc3cc(OC)c(Cl)cc3OC)CC2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-25-15-6-4-5-14(11-15)23-7-9-24(10-8-23)20(28)22-17-13-18(26-2)16(21)12-19(17)27-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,28)
InChIKeyQRZLWRHUBPAESI-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.88
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3547091) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID3547091
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)Nc3cc(OC)c(Cl)cc3OC)CC2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-25-15-6-4-5-14(11-15)23-7-9-24(10-8-23)20(28)22-17-13-18(26-2)16(21)12-19(17)27-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,28)
InChIKeyQRZLWRHUBPAESI-UHFFFAOYSA-N
XLogP3.88
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.88
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-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 3547091) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(N2CCN(C(=S)Nc3cc(OC)c(Cl)cc3OC)CC2)c1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is QRZLWRHUBPAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-25-15-6-4-5-14(11-15)23-7-9-24(10-8-23)20(28)22-17-13-18(26-2)16(21)12-19(17)27-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 421.95 g/mol, XLogP of 3.88, 5 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-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3547091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).