1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C24H28N6S — CID 100783061

IUPAC1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N6S/c1-18-8-10-20(11-9-18)17-25-24(31)28-23-26-19(2)16-22(27-23)30-14-12-29(13-15-30)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H2,25,26,27,28,31)
InChIKeyYMGWMUOTOPFJEB-UHFFFAOYSA-N
MW432.60 g/mol
LogP3.91
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100783061) has the molecular formula C24H28N6S and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100783061
Molecular FormulaC24H28N6S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N6S/c1-18-8-10-20(11-9-18)17-25-24(31)28-23-26-19(2)16-22(27-23)30-14-12-29(13-15-30)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H2,25,26,27,28,31)
InChIKeyYMGWMUOTOPFJEB-UHFFFAOYSA-N
XLogP3.91
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782824
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782486
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783437
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777403
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197337
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100783061) is 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(C)cc(N3CCN(c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is YMGWMUOTOPFJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6S/c1-18-8-10-20(11-9-18)17-25-24(31)28-23-26-19(2)16-22(27-23)30-14-12-29(13-15-30)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H2,25,26,27,28,31).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 432.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100783061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).