1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C23H39N7OS — CID 125048634

IUPAC1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C23H39N7OS/c1-18-5-3-8-29(16-18)20-15-21(30-9-4-6-19(2)17-30)26-22(25-20)27-23(32)24-7-10-28-11-13-31-14-12-28/h15,18-19H,3-14,16-17H2,1-2H3,(H2,24,25,26,27,32)/t18-,19-/m0/s1
InChIKeyPRKRXYBQMFDXIK-OALUTQOASA-N
MW461.68 g/mol
LogP2.57
Rot. Bonds6

About 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 125048634) has the molecular formula C23H39N7OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID125048634
Molecular FormulaC23H39N7OS
Molecular Weight461.68 g/mol
Exact Mass461.29
IUPAC Name1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C23H39N7OS/c1-18-5-3-8-29(16-18)20-15-21(30-9-4-6-19(2)17-30)26-22(25-20)27-23(32)24-7-10-28-11-13-31-14-12-28/h15,18-19H,3-14,16-17H2,1-2H3,(H2,24,25,26,27,32)/t18-,19-/m0/s1
InChIKeyPRKRXYBQMFDXIK-OALUTQOASA-N
XLogP2.57
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048130
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777662
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777730
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777604
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785502
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785499
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777637

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 125048634) is 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1.
What is the InChIKey of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is PRKRXYBQMFDXIK-OALUTQOASA-N. The full InChI is InChI=1S/C23H39N7OS/c1-18-5-3-8-29(16-18)20-15-21(30-9-4-6-19(2)17-30)26-22(25-20)27-23(32)24-7-10-28-11-13-31-14-12-28/h15,18-19H,3-14,16-17H2,1-2H3,(H2,24,25,26,27,32)/t18-,19-/m0/s1.
What are the key properties of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 461.68 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 125048634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).