(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol

C18H18BrClN2OS — CID 22744812

IUPAC(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
SMILESCOc1ccc(Br)cc1C(S)c1c(Cl)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrClN2OS/c1-23-15-7-6-11(19)10-13(15)17(24)16-12(4-2-5-14(16)20)18-21-8-3-9-22-18/h2,4-7,10,17,24H,3,8-9H2,1H3,(H,21,22)
InChIKeyCNCYXZGVAUCUGO-UHFFFAOYSA-N
MW425.78 g/mol
LogP4.87
Rot. Bonds4

About (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol

(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol (PubChem CID 22744812) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
PubChem CID22744812
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
SMILESCOc1ccc(Br)cc1C(S)c1c(Cl)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrClN2OS/c1-23-15-7-6-11(19)10-13(15)17(24)16-12(4-2-5-14(16)20)18-21-8-3-9-22-18/h2,4-7,10,17,24H,3,8-9H2,1H3,(H,21,22)
InChIKeyCNCYXZGVAUCUGO-UHFFFAOYSA-N
XLogP4.87
TPSA33.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628407
2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240364
2-(2-butan-2-yloxy-3-methoxyphenyl)-1,4,5,6-tetrahydropyrimidine
CID 82246354
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
CID 69236011
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252897
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078
2-[2-[(2,6-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252949
2-[2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine;molecular hydrogen
CID 142160816
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-4,5-dihydro-1H-imidazole
CID 82252922
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
N-(2-methoxyphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82249227

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol?
The IUPAC name of (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol (CID 22744812) is (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol is COc1ccc(Br)cc1C(S)c1c(Cl)cccc1C1=NCCCN1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol?
The InChIKey is CNCYXZGVAUCUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2OS/c1-23-15-7-6-11(19)10-13(15)17(24)16-12(4-2-5-14(16)20)18-21-8-3-9-22-18/h2,4-7,10,17,24H,3,8-9H2,1H3,(H,21,22).
What are the key properties of (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol?
(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol has a molecular weight of 425.78 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol is sourced from PubChem (CID 22744812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).