1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea

C19H23ClN4O3S — CID 100789468

IUPAC1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1
InChIInChI=1S/C19H23ClN4O3S/c1-25-15-11-16(26-2)23-17(22-15)24-18(28)21-12-19(7-9-27-10-8-19)13-3-5-14(20)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyHIILXVBZHXIWMB-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.18
Rot. Bonds6

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea (PubChem CID 100789468) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
PubChem CID100789468
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1
InChIInChI=1S/C19H23ClN4O3S/c1-25-15-11-16(26-2)23-17(22-15)24-18(28)21-12-19(7-9-27-10-8-19)13-3-5-14(20)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyHIILXVBZHXIWMB-UHFFFAOYSA-N
XLogP3.18
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789448
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789739
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100788149
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea (CID 100789468) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea is COc1cc(OC)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The InChIKey is HIILXVBZHXIWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-25-15-11-16(26-2)23-17(22-15)24-18(28)21-12-19(7-9-27-10-8-19)13-3-5-14(20)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H2,21,22,23,24,28).
What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea has a molecular weight of 422.94 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea is sourced from PubChem (CID 100789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).