1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea

C19H31N7O3S — CID 100777586

IUPAC1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C19H31N7O3S/c30-19(20-1-2-24-3-9-27-10-4-24)23-18-21-16(25-5-11-28-12-6-25)15-17(22-18)26-7-13-29-14-8-26/h15H,1-14H2,(H2,20,21,22,23,30)
InChIKeyXCSJPAYVZGALOI-UHFFFAOYSA-N
MW437.57 g/mol
LogP-0.23
Rot. Bonds6

About 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777586) has the molecular formula C19H31N7O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777586
Molecular FormulaC19H31N7O3S
Molecular Weight437.57 g/mol
Exact Mass437.22
IUPAC Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C19H31N7O3S/c30-19(20-1-2-24-3-9-27-10-4-24)23-18-21-16(25-5-11-28-12-6-25)15-17(22-18)26-7-13-29-14-8-26/h15H,1-14H2,(H2,20,21,22,23,30)
InChIKeyXCSJPAYVZGALOI-UHFFFAOYSA-N
XLogP-0.23
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777795
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866
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-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048634
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560
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-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777637
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048130

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea (CID 100777586) is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is XCSJPAYVZGALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O3S/c30-19(20-1-2-24-3-9-27-10-4-24)23-18-21-16(25-5-11-28-12-6-25)15-17(22-18)26-7-13-29-14-8-26/h15H,1-14H2,(H2,20,21,22,23,30).
What are the key properties of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).