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

C24H28N6S — CID 100785160

IUPAC1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H28N6S/c1-18-17-22(30-15-13-29(14-16-30)21-11-7-4-8-12-21)27-23(25-18)28-24(31)26-19(2)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3,(H2,25,26,27,28,31)/t19-/m0/s1
InChIKeyZLDGAKJZDFDBGH-IBGZPJMESA-N
MW432.60 g/mol
LogP4.16
Rot. Bonds5

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

1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 100785160) has the molecular formula C24H28N6S and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID100785160
Molecular FormulaC24H28N6S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H28N6S/c1-18-17-22(30-15-13-29(14-16-30)21-11-7-4-8-12-21)27-23(25-18)28-24(31)26-19(2)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3,(H2,25,26,27,28,31)/t19-/m0/s1
InChIKeyZLDGAKJZDFDBGH-IBGZPJMESA-N
XLogP4.16
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 ≤ 54.16
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-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197395
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197454

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (CID 100785160) is 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is Cc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is ZLDGAKJZDFDBGH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6S/c1-18-17-22(30-15-13-29(14-16-30)21-11-7-4-8-12-21)27-23(25-18)28-24(31)26-19(2)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3,(H2,25,26,27,28,31)/t19-/m0/s1.
What are the key properties of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 432.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).