N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C16H18ClN5OS — CID 1295630

IUPACN-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18ClN5OS/c1-23-14-4-3-12(17)11-13(14)20-16(24)22-9-7-21(8-10-22)15-18-5-2-6-19-15/h2-6,11H,7-10H2,1H3,(H,20,24)
InChIKeyXRUDSXVMQGIJNZ-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.66
Rot. Bonds3

About N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 1295630) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID1295630
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18ClN5OS/c1-23-14-4-3-12(17)11-13(14)20-16(24)22-9-7-21(8-10-22)15-18-5-2-6-19-15/h2-6,11H,7-10H2,1H3,(H,20,24)
InChIKeyXRUDSXVMQGIJNZ-UHFFFAOYSA-N
XLogP2.66
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.66
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-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898946
N-(5-chloro-2-methoxyphenyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108502327
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
N-(5-chloro-2-methoxyphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084389
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501278
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
N-(5-chloro-2-methoxyphenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254548

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 1295630) is N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is XRUDSXVMQGIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-23-14-4-3-12(17)11-13(14)20-16(24)22-9-7-21(8-10-22)15-18-5-2-6-19-15/h2-6,11H,7-10H2,1H3,(H,20,24).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 363.87 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).