N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C17H21N5O2S — CID 3710239

IUPACN-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(OC)c1
InChIInChI=1S/C17H21N5O2S/c1-23-13-4-5-14(15(12-13)24-2)20-17(25)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,25)
InChIKeyHYEXVCAFVORFQW-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.01
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 3710239) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID3710239
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(OC)c1
InChIInChI=1S/C17H21N5O2S/c1-23-13-4-5-14(15(12-13)24-2)20-17(25)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,25)
InChIKeyHYEXVCAFVORFQW-UHFFFAOYSA-N
XLogP2.01
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100570984
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(2,4-dimethoxyphenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921278
N-(2,5-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 653950
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 3710239) is N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is HYEXVCAFVORFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-23-13-4-5-14(15(12-13)24-2)20-17(25)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 359.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 3710239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).