1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea

C15H17ClN4OS — CID 100785748

IUPAC1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
SMILESCOc1cc(Cl)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C15H17ClN4OS/c1-21-13-10-12(16)18-14(19-13)20-15(22)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19,20,22)
InChIKeyBLVBFSDPHVGUGQ-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.06
Rot. Bonds6

About 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea

1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea (PubChem CID 100785748) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
PubChem CID100785748
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
SMILESCOc1cc(Cl)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C15H17ClN4OS/c1-21-13-10-12(16)18-14(19-13)20-15(22)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19,20,22)
InChIKeyBLVBFSDPHVGUGQ-UHFFFAOYSA-N
XLogP3.06
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785393
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789448
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786194
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777893
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
CID 15956642
N-(4-chloro-6-methoxypyrimidin-2-yl)-2-fluorobenzamide
CID 114052810
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea (CID 100785748) is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea is COc1cc(Cl)nc(NC(=S)NCCCc2ccccc2)n1.
What is the InChIKey of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
The InChIKey is BLVBFSDPHVGUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-21-13-10-12(16)18-14(19-13)20-15(22)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea?
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea has a molecular weight of 336.85 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).