2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C9H9N3OS — CID 20532140

IUPAC2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCOc1nc(N=C=S)nc2c1CCC2
InChIInChI=1S/C9H9N3OS/c1-13-8-6-3-2-4-7(6)11-9(12-8)10-5-14/h2-4H2,1H3
InChIKeyNBTNPAHFOWNOEW-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.71
Rot. Bonds2

About 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 20532140) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID20532140
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCOc1nc(N=C=S)nc2c1CCC2
InChIInChI=1S/C9H9N3OS/c1-13-8-6-3-2-4-7(6)11-9(12-8)10-5-14/h2-4H2,1H3
InChIKeyNBTNPAHFOWNOEW-UHFFFAOYSA-N
XLogP1.71
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]-2,2-dimethylpropan-1-ol
CID 122536483
2-Chloro-5-fluoro-4-methoxy-6-propylpyrimidine
CID 58252170
2-Chloro-4-cyclopropyl-5-fluoro-6-methoxypyrimidine
CID 58252174
O-(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl) methanethioate
CID 87338820
4-Cyclopropyl-5-fluoro-6-methoxypyrimidin-2-amine
CID 89037245
7,7-Difluoro-2,4-dimethoxy-5,6-dihydrocyclopenta[d]pyrimidine
CID 156555746
2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine
CID 158780073
4-Cyclopropyl-5-(2,2-difluoroethyl)-6-methoxypyrimidin-2-amine
CID 164908239
5-Ethyl-4-(2-fluoropropan-2-yl)-6-methoxypyrimidine
CID 169840600
4-Cyclopropyl-5-ethyl-6-(fluoromethoxy)pyrimidine
CID 172585979
4-Cyclopropyl-2-fluoro-6-methoxy-5-methylpyrimidine
CID 176758482
4-Methyl-5-propyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 1383248

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 20532140) is 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine is COc1nc(N=C=S)nc2c1CCC2.
What is the InChIKey of 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is NBTNPAHFOWNOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-13-8-6-3-2-4-7(6)11-9(12-8)10-5-14/h2-4H2,1H3.
What are the key properties of 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 207.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 20532140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).