1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea

C19H17ClN4OS — CID 100783156

IUPAC1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Cl)cc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-13-7-9-14(10-8-13)12-21-19(26)24-18-22-16(20)11-17(23-18)25-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,21,22,23,24,26)
InChIKeyVRGSJTUMSCRUPF-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.72
Rot. Bonds5

About 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea

1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100783156) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
PubChem CID100783156
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Cl)cc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-13-7-9-14(10-8-13)12-21-19(26)24-18-22-16(20)11-17(23-18)25-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,21,22,23,24,26)
InChIKeyVRGSJTUMSCRUPF-UHFFFAOYSA-N
XLogP4.72
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777893
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785748
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784112
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783077
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125046604
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea (CID 100783156) is 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(Cl)cc(Oc3ccccc3)n2)cc1.
What is the InChIKey of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is VRGSJTUMSCRUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-13-7-9-14(10-8-13)12-21-19(26)24-18-22-16(20)11-17(23-18)25-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,21,22,23,24,26).
What are the key properties of 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea?
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 384.89 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100783156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).