1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea

C16H18ClN5OS — CID 100780982

IUPAC1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C16H18ClN5OS/c17-13-10-14(22-6-8-23-9-7-22)20-15(19-13)21-16(24)18-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,18,19,20,21,24)
InChIKeyZNLBOFFBISERTR-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.45
Rot. Bonds4

About 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea

1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea (PubChem CID 100780982) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
PubChem CID100780982
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C16H18ClN5OS/c17-13-10-14(22-6-8-23-9-7-22)20-15(19-13)21-16(24)18-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,18,19,20,21,24)
InChIKeyZNLBOFFBISERTR-UHFFFAOYSA-N
XLogP2.45
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.45
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-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782574
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100781843
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791677
1-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782311
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea (CID 100780982) is 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea is S=C(NCc1ccccc1)Nc1nc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The InChIKey is ZNLBOFFBISERTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c17-13-10-14(22-6-8-23-9-7-22)20-15(19-13)21-16(24)18-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,18,19,20,21,24).
What are the key properties of 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea has a molecular weight of 363.87 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100780982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).