1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea

C18H21ClN4O2S — CID 100789448

IUPAC1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCOc1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C18H21ClN4O2S/c1-24-15-11-14(19)21-16(22-15)23-17(26)20-12-18(7-9-25-10-8-18)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22,23,26)
InChIKeySWAGWTVIAFWFMI-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789448) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789448
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCOc1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C18H21ClN4O2S/c1-24-15-11-14(19)21-16(22-15)23-17(26)20-12-18(7-9-25-10-8-18)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22,23,26)
InChIKeySWAGWTVIAFWFMI-UHFFFAOYSA-N
XLogP3.17
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]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-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100789468
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
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-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785748
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789295

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789448) is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea is COc1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is SWAGWTVIAFWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-24-15-11-14(19)21-16(22-15)23-17(26)20-12-18(7-9-25-10-8-18)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22,23,26).
What are the key properties of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 392.91 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).