2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H12ClFN2S — CID 106477460

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFc1c(Cl)cccc1Cc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C14H12ClFN2S/c15-10-5-1-3-8(13(10)16)7-12-17-11-6-2-4-9(11)14(19)18-12/h1,3,5H,2,4,6-7H2,(H,17,18,19)
InChIKeyDEMJTZMDXMGPPL-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.01
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477460) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477460
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESFc1c(Cl)cccc1Cc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C14H12ClFN2S/c15-10-5-1-3-8(13(10)16)7-12-17-11-6-2-4-9(11)14(19)18-12/h1,3,5H,2,4,6-7H2,(H,17,18,19)
InChIKeyDEMJTZMDXMGPPL-UHFFFAOYSA-N
XLogP4.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477548
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477277
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482820
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941243
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
4-chloro-2-[(3-chloro-2-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline
CID 82802480
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
[2-[(3-chloro-2-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]hydrazine
CID 82805386

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477460) is 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is Fc1c(Cl)cccc1Cc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is DEMJTZMDXMGPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-10-5-1-3-8(13(10)16)7-12-17-11-6-2-4-9(11)14(19)18-12/h1,3,5H,2,4,6-7H2,(H,17,18,19).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 294.78 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).