2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione

C18H17ClN2OS — CID 78260963

IUPAC2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCc1ccc2c(c1)CC1C(=S)NC(c3cccc(Cl)c3)NC1O2
InChIInChI=1S/C18H17ClN2OS/c1-10-5-6-15-12(7-10)9-14-17(22-15)20-16(21-18(14)23)11-3-2-4-13(19)8-11/h2-8,14,16-17,20H,9H2,1H3,(H,21,23)
InChIKeyQBGMJNHBSWRXFU-UHFFFAOYSA-N
MW344.87 g/mol
LogP3.74
Rot. Bonds1

About 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione

2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 78260963) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID78260963
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCc1ccc2c(c1)CC1C(=S)NC(c3cccc(Cl)c3)NC1O2
InChIInChI=1S/C18H17ClN2OS/c1-10-5-6-15-12(7-10)9-14-17(22-15)20-16(21-18(14)23)11-3-2-4-13(19)8-11/h2-8,14,16-17,20H,9H2,1H3,(H,21,23)
InChIKeyQBGMJNHBSWRXFU-UHFFFAOYSA-N
XLogP3.74
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
CID 74938112
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CID 54244396
(4R)-4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497717
(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41027291
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
cyclopropane;2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 145338226
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689823
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115927181
(4R)-4-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327971
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788
2-(difluoromethyl)-5-methyl-2,3-dihydro-1-benzofuran;ethane
CID 145338272

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione (CID 78260963) is 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione is Cc1ccc2c(c1)CC1C(=S)NC(c3cccc(Cl)c3)NC1O2.
What is the InChIKey of 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is QBGMJNHBSWRXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-10-5-6-15-12(7-10)9-14-17(22-15)20-16(21-18(14)23)11-3-2-4-13(19)8-11/h2-8,14,16-17,20H,9H2,1H3,(H,21,23).
What are the key properties of 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 344.87 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 78260963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).