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

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

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 125048130) has the molecular formula C23H39N7OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name	1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID	125048130
Molecular Formula	C23H39N7OS
Molecular Weight	461.68 g/mol
Exact Mass	461.29
IUPAC Name	1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILES	C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChI	InChI=1S/C23H39N7OS/c1-18-6-5-9-29(17-18)20-16-21(30-10-4-3-7-19(30)2)26-22(25-20)27-23(32)24-8-11-28-12-14-31-15-13-28/h16,18-19H,3-15,17H2,1-2H3,(H2,24,25,26,27,32)/t18-,19+/m0/s1
InChIKey	GEZAQEZKWRLIJU-RBUKOAKNSA-N
XLogP	2.71
TPSA	68.79 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?

The IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 125048130) is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

What is the SMILES notation for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?

The canonical SMILES for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)C1.

What is the InChIKey of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?

The InChIKey is GEZAQEZKWRLIJU-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H39N7OS/c1-18-6-5-9-29(17-18)20-16-21(30-10-4-3-7-19(30)2)26-22(25-20)27-23(32)24-8-11-28-12-14-31-15-13-28/h16,18-19H,3-15,17H2,1-2H3,(H2,24,25,26,27,32)/t18-,19+/m0/s1.

What are the key properties of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(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 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 125048130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).