2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C16H17FN2S2 — CID 106478749

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1ccccc1SCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C16H17FN2S2/c17-12-7-4-5-9-14(12)21-10-15-18-13-8-3-1-2-6-11(13)16(20)19-15/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyXXRGNFAPTJJTPG-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.84
Rot. Bonds3

About 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478749) has the molecular formula C16H17FN2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478749
Molecular FormulaC16H17FN2S2
Molecular Weight320.46 g/mol
Exact Mass320.08
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1ccccc1SCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C16H17FN2S2/c17-12-7-4-5-9-14(12)21-10-15-18-13-8-3-1-2-6-11(13)16(20)19-15/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyXXRGNFAPTJJTPG-UHFFFAOYSA-N
XLogP4.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477277
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477460
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941208
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66053879

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478749) is 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is Fc1ccccc1SCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is XXRGNFAPTJJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S2/c17-12-7-4-5-9-14(12)21-10-15-18-13-8-3-1-2-6-11(13)16(20)19-15/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 320.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).