1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C24H34N6S — CID 100784713

IUPAC1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C24H34N6S/c1-18-10-9-15-30(17-18)22-16-21(29-13-7-4-8-14-29)26-23(27-22)28-24(31)25-19(2)20-11-5-3-6-12-20/h3,5-6,11-12,16,18-19H,4,7-10,13-15,17H2,1-2H3,(H2,25,26,27,28,31)/t18-,19-/m1/s1
InChIKeyCLWJJFRNUDZXRE-RTBURBONSA-N
MW438.65 g/mol
LogP4.75
Rot. Bonds5

About 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 100784713) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID100784713
Molecular FormulaC24H34N6S
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C24H34N6S/c1-18-10-9-15-30(17-18)22-16-21(29-13-7-4-8-14-29)26-23(27-22)28-24(31)25-19(2)20-11-5-3-6-12-20/h3,5-6,11-12,16,18-19H,4,7-10,13-15,17H2,1-2H3,(H2,25,26,27,28,31)/t18-,19-/m1/s1
InChIKeyCLWJJFRNUDZXRE-RTBURBONSA-N
XLogP4.75
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.75
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-[(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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785331
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 100784713) is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1.
What is the InChIKey of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is CLWJJFRNUDZXRE-RTBURBONSA-N. The full InChI is InChI=1S/C24H34N6S/c1-18-10-9-15-30(17-18)22-16-21(29-13-7-4-8-14-29)26-23(27-22)28-24(31)25-19(2)20-11-5-3-6-12-20/h3,5-6,11-12,16,18-19H,4,7-10,13-15,17H2,1-2H3,(H2,25,26,27,28,31)/t18-,19-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 438.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 100784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).