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

C14H18ClN3O3S — CID 3456143

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C=O)CC2)c(OC)cc1Cl
InChIInChI=1S/C14H18ClN3O3S/c1-20-12-8-11(13(21-2)7-10(12)15)16-14(22)18-5-3-17(9-19)4-6-18/h7-9H,3-6H2,1-2H3,(H,16,22)
InChIKeyFQNUSIDUGBZMPK-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.83
Rot. Bonds4

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

N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide (PubChem CID 3456143) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
PubChem CID3456143
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C=O)CC2)c(OC)cc1Cl
InChIInChI=1S/C14H18ClN3O3S/c1-20-12-8-11(13(21-2)7-10(12)15)16-14(22)18-5-3-17(9-19)4-6-18/h7-9H,3-6H2,1-2H3,(H,16,22)
InChIKeyFQNUSIDUGBZMPK-UHFFFAOYSA-N
XLogP1.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
CID 110763082
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
N-(4-chloro-2,5-dimethoxyphenyl)-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974233
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide (CID 3456143) is N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(C=O)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide?
The InChIKey is FQNUSIDUGBZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-20-12-8-11(13(21-2)7-10(12)15)16-14(22)18-5-3-17(9-19)4-6-18/h7-9H,3-6H2,1-2H3,(H,16,22).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide has a molecular weight of 343.84 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide is sourced from PubChem (CID 3456143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).