N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide

C13H20N4OS — CID 58813003

IUPACN-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1ccc(N)cc1NC(=S)N1CCN(C)CC1
InChIInChI=1S/C13H20N4OS/c1-16-5-7-17(8-6-16)13(19)15-11-9-10(14)3-4-12(11)18-2/h3-4,9H,5-8,14H2,1-2H3,(H,15,19)
InChIKeyLCCITGSOEPNXBK-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.22
Rot. Bonds2

About N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide

N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 58813003) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID58813003
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1ccc(N)cc1NC(=S)N1CCN(C)CC1
InChIInChI=1S/C13H20N4OS/c1-16-5-7-17(8-6-16)13(19)15-11-9-10(14)3-4-12(11)18-2/h3-4,9H,5-8,14H2,1-2H3,(H,15,19)
InChIKeyLCCITGSOEPNXBK-UHFFFAOYSA-N
XLogP1.22
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
N-(5-amino-2-methoxyphenyl)hydroxylamine
CID 20540979
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide
CID 16773964
N-(5-amino-2-methoxyphenyl)-2-methylpropanamide
CID 16772178
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
CID 56608325
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide (CID 58813003) is N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide is COc1ccc(N)cc1NC(=S)N1CCN(C)CC1.
What is the InChIKey of N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is LCCITGSOEPNXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-16-5-7-17(8-6-16)13(19)15-11-9-10(14)3-4-12(11)18-2/h3-4,9H,5-8,14H2,1-2H3,(H,15,19).
What are the key properties of N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 280.40 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 58813003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).