N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide

C19H22N4OS — CID 170856475

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(/C=N/NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4OS/c1-24-18-9-7-16(8-10-18)15-20-21-19(25)23-13-11-22(12-14-23)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,21,25)/b20-15+
InChIKeySBBMIYQPOCVDCW-HMMYKYKNSA-N
MW354.48 g/mol
LogP2.73
Rot. Bonds4

About N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide (PubChem CID 170856475) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide
PubChem CID170856475
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(/C=N/NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4OS/c1-24-18-9-7-16(8-10-18)15-20-21-19(25)23-13-11-22(12-14-23)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,21,25)/b20-15+
InChIKeySBBMIYQPOCVDCW-HMMYKYKNSA-N
XLogP2.73
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 155561975
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
N-[(4-chlorophenyl)methylideneamino]-4-phenylpiperazine-1-carboxamide
CID 132770474
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
2-(4-methoxyphenoxy)-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 43075100
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
N-[(4-methoxyphenyl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3102338
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
[4-[(E)-methoxyiminomethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 78775412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide (CID 170856475) is N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide is COc1ccc(/C=N/NC(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is SBBMIYQPOCVDCW-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-24-18-9-7-16(8-10-18)15-20-21-19(25)23-13-11-22(12-14-23)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,21,25)/b20-15+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 354.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 170856475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).